(3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid

C21H24N2O3 — CID 91911419

IUPAC(3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCCc1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c24-20(22-12-11-16-7-3-1-4-8-16)18-14-23(15-19(18)21(25)26)13-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,22,24)(H,25,26)/t18-,19+/m0/s1
InChIKeyZHNVXALNUHDBBJ-RBUKOAKNSA-N
MW352.43 g/mol
LogP2.18
Rot. Bonds7

About (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 91911419) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID91911419
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCCc1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c24-20(22-12-11-16-7-3-1-4-8-16)18-14-23(15-19(18)21(25)26)13-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,22,24)(H,25,26)/t18-,19+/m0/s1
InChIKeyZHNVXALNUHDBBJ-RBUKOAKNSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 91911419) is (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid is O=C(NCCc1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZHNVXALNUHDBBJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(22-12-11-16-7-3-1-4-8-16)18-14-23(15-19(18)21(25)26)13-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,22,24)(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).