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

C20H22N2O3 — CID 91911427

IUPAC(3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H22N2O3/c23-19(21-11-15-7-3-1-4-8-15)17-13-22(14-18(17)20(24)25)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,24,25)/t17-,18+/m0/s1
InChIKeyGBLIPQNDQBKJED-ZWKOTPCHSA-N
MW338.41 g/mol
LogP2.14
Rot. Bonds6

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

(3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 91911427) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID91911427
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H22N2O3/c23-19(21-11-15-7-3-1-4-8-15)17-13-22(14-18(17)20(24)25)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,24,25)/t17-,18+/m0/s1
InChIKeyGBLIPQNDQBKJED-ZWKOTPCHSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.14
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-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 91911427) is (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid is O=C(NCc1ccccc1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GBLIPQNDQBKJED-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(21-11-15-7-3-1-4-8-15)17-13-22(14-18(17)20(24)25)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.14, 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-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91911427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).