(3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C21H24N2O3 — CID 91923593

IUPAC(3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-15-7-5-6-10-17(15)11-22-20(24)18-13-23(14-19(18)21(25)26)12-16-8-3-2-4-9-16/h2-10,18-19H,11-14H2,1H3,(H,22,24)(H,25,26)/t18-,19+/m0/s1
InChIKeyBEEWJBHROOGGIA-RBUKOAKNSA-N
MW352.43 g/mol
LogP2.44
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91923593) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91923593
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C21H24N2O3/c1-15-7-5-6-10-17(15)11-22-20(24)18-13-23(14-19(18)21(25)26)12-16-8-3-2-4-9-16/h2-10,18-19H,11-14H2,1H3,(H,22,24)(H,25,26)/t18-,19+/m0/s1
InChIKeyBEEWJBHROOGGIA-RBUKOAKNSA-N
XLogP2.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 91923593) is (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1CNC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BEEWJBHROOGGIA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-7-5-6-10-17(15)11-22-20(24)18-13-23(14-19(18)21(25)26)12-16-8-3-2-4-9-16/h2-10,18-19H,11-14H2,1H3,(H,22,24)(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.44, 6 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-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91923593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).