2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate

C22H22N2O4 — CID 6733946

IUPAC2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
SMILESN#Cc1ccc(CCOC(=O)N2CCCC2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c23-15-18-10-8-17(9-11-18)12-14-27-22(26)24-13-4-7-20(24)21(25)28-16-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-14,16H2
InChIKeyJQJZFLFXLLYEJG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.45
Rot. Bonds6

About 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 6733946) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
PubChem CID6733946
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
SMILESN#Cc1ccc(CCOC(=O)N2CCCC2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H22N2O4/c23-15-18-10-8-17(9-11-18)12-14-27-22(26)24-13-4-7-20(24)21(25)28-16-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-14,16H2
InChIKeyJQJZFLFXLLYEJG-UHFFFAOYSA-N
XLogP3.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
1-O-[(4-aminophenyl)methyl] 2-O-(cyanomethyl) pyrrolidine-1,2-dicarboxylate
CID 145362151
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate (CID 6733946) is 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate is N#Cc1ccc(CCOC(=O)N2CCCC2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is JQJZFLFXLLYEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c23-15-18-10-8-17(9-11-18)12-14-27-22(26)24-13-4-7-20(24)21(25)28-16-19-5-2-1-3-6-19/h1-3,5-6,8-11,20H,4,7,12-14,16H2.
What are the key properties of 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 6733946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).