C20H21NO4 1-pyrrolidinecarboxylicum acidum 4-hydroxymethyl-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI) Featured Image

C20H21NO4 1-pyrrolidinecarboxylicum acidum 4-hydroxymethyl-, 9H- fluoren-9-ylmethyl niensis, (2S,4R)- (9CI, ACI)

Basic Information:

Mitte ad nos inscriptio

Product Detail

Product Tags

Corporalis proprietatibus

Key Physical Properties	Precium	Conditio
M. Pondus	339.39	-
Fervens (Predicted)	549.8±40.0 °C	Press: 760 Torr
Densitas (Predicted)	1.318±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr
pKa (Predicta)	14.53±0.40	Most acidic Temp: 25 °C

Alia nomina et Identifiers

CANONICI SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomeric SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI'
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16- 6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Alia nomina huic substantiae
1-Acidi pyrrolidinecarboxylici, 4-hydroxy- 2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylatus (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol

Praedicta Properties

Properties praesto

Biological

Chemical

Densitas

Lipinski

Structure Related

Scelerisque

Biological

Property	Precium	Conditio	Source
Bioconcentration Factor	49.6	pH 1; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 2; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 3; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 4; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 5; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 6; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 7; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 8; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 9; Temp: 25 °C	(1) ACD
Bioconcentration Factor	49.6	pH 10; Temp: 25 °C	(1) ACD

Chemical

Property	Precium	Conditio	Source
Koc	569	pH 1; Temp: 25 °C	(1) ACD
Koc	569	pH 2; Temp: 25 °C	(1) ACD
Koc	569	pH 3; Temp: 25 °C	(1) ACD
Koc	569	pH 4; Temp: 25 °C	(1) ACD
Koc	569	pH 5; Temp: 25 °C	(1) ACD
Koc	569	pH 6; Temp: 25 °C	(1) ACD
Koc	569	pH 7; Temp: 25 °C	(1) ACD
Koc	569	pH 8; Temp: 25 °C	(1) ACD
Koc	569	pH 9; Temp: 25 °C	(1) ACD
Koc	569	pH 10; Temp: 25 °C	(1) ACD

Property	Precium	Conditio	Source
logD	2.53	pH 1; Temp: 25 °C	(1) ACD
logD	2.53	pH 2; Temp: 25 °C	(1) ACD
logD	2.53	pH 3; Temp: 25 °C	(1) ACD
logD	2.53	pH 4; Temp: 25 °C	(1) ACD
logD	2.53	pH 5; Temp: 25 °C	(1) ACD
logD	2.53	pH 6; Temp: 25 °C	(1) ACD
logD	2.53	pH 7; Temp: 25 °C	(1) ACD
logD	2.53	pH 8; Temp: 25 °C	(1) ACD
logD	2.53	pH 9; Temp: 25 °C	(1) ACD
logD	2.53	pH 10; Temp: 25 °C	(1) ACD
logP	2.534±0.636	Temp: 25 °C	(1) ACD
Missa Solubilitas intrinseca	0.078 g/L	Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 1; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 2; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 3; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 4; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 5; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 6; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 7; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 8; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 9; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	pH 10; Temp: 25 °C	(1) ACD
Missa Solubilitas	0.078 g/L	Aquam gratuitam pH 7.00; Temp: 25 °C	(1) ACD
Molares Intrinsicas Solubility	2.3 x 10-4 mol/L	Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 1; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 2; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 3; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 4; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 5; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 6; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 7; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 8; Temp: 25 °C	(1) ACD

Property	Precium	Conditio	Source
Molares Solubility	2.3 x 10-4 mol/L	pH 9; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	pH 10; Temp: 25 °C	(1) ACD
Molares Solubility	2.3 x 10-4 mol/L	Aquam gratuitam pH 7.00; Temp: 25 °C	(1) ACD
M. Pondus	339.39
pKa	14.53±0.40	Most acidic Temp: 25 °C	(1) ACD
pKa	-3.10±0.60	Most Basic Temp: 25 °C	(1) ACD
Vapor Pressura	6.35 x 10-13 Torr	Temp: 25 °C	(1) ACD

Densitas

Property	Precium	Conditio	Source
Densitas	1.318±0.06 g/cm3	Temp: 20 °C; Press: 760 Torr	(1) ACD
Molar Volume	257.3±3.0 cm3/mol	Temp: 20 °C; Press: 760 Torr	(1) ACD

Lipinski

Property	Precium	Conditio	Source
Sponte rotatable vincula	6		(1) ACD
H. Acceptores	5		(1) ACD
H Donors	2		(1) ACD
H Donor/Acceptor Sum	7		(1) ACD
logP	2.534±0.636	Temp: 25 °C	(1) ACD
M. Pondus	339.39

Structure Related

Property	Precium	Conditio	Source
Superficies Polar Area	70.0 A2	(1) ACD

Scelerisque

Property	Precium	Conditio	Source
fervens	549.8±40.0 °C	Press: 760 Torr	(1) ACD
Enthalpy of Vaporization	87.32±3.0 kJ/mol	Press: 760 Torr	(1) ACD
Flash Point	286.3±27.3 °C		(1) ACD