(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one

C19H17F2NO2 — CID 158173825

IUPAC(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccccc2)[C@@H](C(=O)Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C19H17F2NO2/c1-22-11-14(12-6-3-2-4-7-12)17(19(22)24)16(23)10-13-8-5-9-15(20)18(13)21/h2-9,14,17H,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyFXTPTHXHUSPGIK-PBHICJAKSA-N
MW329.35 g/mol
LogP2.95
Rot. Bonds4

About (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one

(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 158173825) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID158173825
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccccc2)[C@@H](C(=O)Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C19H17F2NO2/c1-22-11-14(12-6-3-2-4-7-12)17(19(22)24)16(23)10-13-8-5-9-15(20)18(13)21/h2-9,14,17H,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyFXTPTHXHUSPGIK-PBHICJAKSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4S)-1-methyl-5-oxo-4-[2-(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-yl]benzonitrile
CID 161017805
(3S,4S)-4-(2,3-dihydro-1H-inden-5-yl)-3-[2-(2-fluorophenyl)acetyl]-1-methylpyrrolidin-2-one
CID 159235611
(3S,4S)-3-[2-(2-cyclopropylphenyl)acetyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 153062373
(3S,4S)-3-[2-(2,4-difluorophenyl)acetyl]-1-methyl-4-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 159496808
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
N-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-2-(2,3-difluorophenyl)acetamide
CID 97222893
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 158173825) is (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C[C@H](c2ccccc2)[C@@H](C(=O)Cc2cccc(F)c2F)C1=O.
What is the InChIKey of (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is FXTPTHXHUSPGIK-PBHICJAKSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-22-11-14(12-6-3-2-4-7-12)17(19(22)24)16(23)10-13-8-5-9-15(20)18(13)21/h2-9,14,17H,10-11H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one?
(3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 329.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[2-(2,3-difluorophenyl)acetyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 158173825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).