(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide

C₂₀H₂₀ClFN₂O₃ — CID 118870021

About (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 118870021) has the molecular formula C₂₀H₂₀ClFN₂O₃ and a molecular weight of 390.84 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
• PubChem CID: 118870021
• Molecular Formula: C₂₀H₂₀ClFN₂O₃
• Molecular Weight: 390.84 g/mol
• Exact Mass: 390.11
• IUPAC Name: (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
• SMILES: C[C@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
• InChI: InChI=1S/C20H20ClFN2O3/c1-13(15-5-3-2-4-6-15)24-8-7-20(27,19(24)26)18(25)23-12-14-9-16(21)11-17(22)10-14/h2-6,9-11,13,27H,7-8,12H2,1H3,(H,23,25)/t13-,20+/m1/s1
• InChIKey: FBUUTHQAEPICJF-XCLFUZPHSA-N
• XLogP: 2.82
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.84
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 118870021) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide is C[C@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O.

What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?

The InChIKey is FBUUTHQAEPICJF-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-13(15-5-3-2-4-6-15)24-8-7-20(27,19(24)26)18(25)23-12-14-9-16(21)11-17(22)10-14/h2-6,9-11,13,27H,7-8,12H2,1H3,(H,23,25)/t13-,20+/m1/s1.

What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 390.84 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118870021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118870021 — identifiers, structure, computed properties (public domain)

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