(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid

C18H15ClN2O4 — CID 67793964

IUPAC(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O4/c19-12-8-6-11(7-9-12)16(22)20-15-14(18(24)25)10-21(17(15)23)13-4-2-1-3-5-13/h1-9,14-15H,10H2,(H,20,22)(H,24,25)/t14-,15+/m1/s1
InChIKeyBEXJLPQAQDXRAP-CABCVRRESA-N
MW358.78 g/mol
LogP2.19
Rot. Bonds4

About (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (PubChem CID 67793964) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
PubChem CID67793964
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O4/c19-12-8-6-11(7-9-12)16(22)20-15-14(18(24)25)10-21(17(15)23)13-4-2-1-3-5-13/h1-9,14-15H,10H2,(H,20,22)(H,24,25)/t14-,15+/m1/s1
InChIKeyBEXJLPQAQDXRAP-CABCVRRESA-N
XLogP2.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (CID 67793964) is (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid is O=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@H]1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is BEXJLPQAQDXRAP-CABCVRRESA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-12-8-6-11(7-9-12)16(22)20-15-14(18(24)25)10-21(17(15)23)13-4-2-1-3-5-13/h1-9,14-15H,10H2,(H,20,22)(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 358.78 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(4-chlorobenzoyl)amino]-5-oxo-1-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67793964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).