(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C₁₂H₁₂F₂N₂O₃ — CID 118884327

About (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 118884327) has the molecular formula C₁₂H₁₂F₂N₂O₃ and a molecular weight of 270.23 g/mol. Its IUPAC name is (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 118884327
• Molecular Formula: C₁₂H₁₂F₂N₂O₃
• Molecular Weight: 270.23 g/mol
• Exact Mass: 270.08
• IUPAC Name: (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
• SMILES: O=C1NCC[C@@]1(O)C(=O)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C12H12F2N2O3/c13-8-3-7(4-9(14)5-8)6-16-11(18)12(19)1-2-15-10(12)17/h3-5,19H,1-2,6H2,(H,15,17)(H,16,18)/t12-/m0/s1
• InChIKey: LXBXTNHMSUXDDT-LBPRGKRZSA-N
• XLogP: -0.17
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.23
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
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-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 118884327) is (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C1NCC[C@@]1(O)C(=O)NCc1cc(F)cc(F)c1.

What is the InChIKey of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

The InChIKey is LXBXTNHMSUXDDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-8-3-7(4-9(14)5-8)6-16-11(18)12(19)1-2-15-10(12)17/h3-5,19H,1-2,6H2,(H,15,17)(H,16,18)/t12-/m0/s1.

What are the key properties of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 270.23 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 118884327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118884327 — identifiers, structure, computed properties (public domain)

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