(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide

C18H16F2N2O3 — CID 56960816

IUPAC(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H16F2N2O3/c19-13-8-12(9-14(20)10-13)11-21-16(23)18(25)6-7-22(17(18)24)15-4-2-1-3-5-15/h1-5,8-10,25H,6-7,11H2,(H,21,23)/t18-/m0/s1
InChIKeyQCMLCNXMSHSKMM-SFHVURJKSA-N
MW346.33 g/mol
LogP1.75
Rot. Bonds4

About (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 56960816) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID56960816
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIInChI=1S/C18H16F2N2O3/c19-13-8-12(9-14(20)10-13)11-21-16(23)18(25)6-7-22(17(18)24)15-4-2-1-3-5-15/h1-5,8-10,25H,6-7,11H2,(H,21,23)/t18-/m0/s1
InChIKeyQCMLCNXMSHSKMM-SFHVURJKSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 56960816) is (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O.
What is the InChIKey of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is QCMLCNXMSHSKMM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c19-13-8-12(9-14(20)10-13)11-21-16(23)18(25)6-7-22(17(18)24)15-4-2-1-3-5-15/h1-5,8-10,25H,6-7,11H2,(H,21,23)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 346.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 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-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56960816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).