benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate

C21H20N2O3 — CID 95233575

IUPACbenzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESN#CCc1cccc(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c22-12-11-16-8-4-9-18(14-16)20(24)23-13-5-10-19(23)21(25)26-15-17-6-2-1-3-7-17/h1-4,6-9,14,19H,5,10-11,13,15H2/t19-/m1/s1
InChIKeyQIMARDPLEKRBJU-LJQANCHMSA-N
MW348.40 g/mol
LogP3.10
Rot. Bonds5

About benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 95233575) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID95233575
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namebenzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESN#CCc1cccc(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c22-12-11-16-8-4-9-18(14-16)20(24)23-13-5-10-19(23)21(25)26-15-17-6-2-1-3-7-17/h1-4,6-9,14,19H,5,10-11,13,15H2/t19-/m1/s1
InChIKeyQIMARDPLEKRBJU-LJQANCHMSA-N
XLogP3.10
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate 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

tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95233599
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate (CID 95233575) is benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate is N#CCc1cccc(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is QIMARDPLEKRBJU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N2O3/c22-12-11-16-8-4-9-18(14-16)20(24)23-13-5-10-19(23)21(25)26-15-17-6-2-1-3-7-17/h1-4,6-9,14,19H,5,10-11,13,15H2/t19-/m1/s1.
What are the key properties of benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 95233575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).