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

C₂₁H₂₂ClFN₂O₃ — CID 118884320

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

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide (PubChem CID 118884320) has the molecular formula C₂₁H₂₂ClFN₂O₃ and a molecular weight of 404.87 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide
• PubChem CID: 118884320
• Molecular Formula: C₂₁H₂₂ClFN₂O₃
• Molecular Weight: 404.87 g/mol
• Exact Mass: 404.13
• IUPAC Name: (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide
• SMILES: CC[C@@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
• InChI: InChI=1S/C21H22ClFN2O3/c1-2-18(15-6-4-3-5-7-15)25-9-8-21(28,20(25)27)19(26)24-13-14-10-16(22)12-17(23)11-14/h3-7,10-12,18,28H,2,8-9,13H2,1H3,(H,24,26)/t18-,21-/m0/s1
• InChIKey: CYKJMYMBMOUHBY-RXVVDRJESA-N
• XLogP: 3.21
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.87
LogP ≤ 5	3.21
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-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide (CID 118884320) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide is CC[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-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide?

The InChIKey is CYKJMYMBMOUHBY-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-2-18(15-6-4-3-5-7-15)25-9-8-21(28,20(25)27)19(26)24-13-14-10-16(22)12-17(23)11-14/h3-7,10-12,18,28H,2,8-9,13H2,1H3,(H,24,26)/t18-,21-/m0/s1.

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

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide has a molecular weight of 404.87 g/mol, XLogP of 3.21, 6 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-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118884320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118884320 — identifiers, structure, computed properties (public domain)

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