(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C13H15FN2O2 — CID 155055305

IUPAC(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCN(C)C2=O)c(F)c1
InChIInChI=1S/C13H15FN2O2/c1-8-3-4-11(10(14)7-8)15-12(17)9-5-6-16(2)13(9)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyTWHBCZWZWGFSQH-VIFPVBQESA-N
MW250.27 g/mol
LogP1.55
Rot. Bonds2

About (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 155055305) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID155055305
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCN(C)C2=O)c(F)c1
InChIInChI=1S/C13H15FN2O2/c1-8-3-4-11(10(14)7-8)15-12(17)9-5-6-16(2)13(9)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyTWHBCZWZWGFSQH-VIFPVBQESA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-1-methylpyrazole;(3S)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154673470
N-(2-bromophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide;ethane
CID 123664942
(3S)-1-methyl-2-oxo-N-phenylpyrrolidine-3-carboxamide
CID 129405236
(3R)-N-(2,4-difluorophenyl)-1-(2,3-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 92991057
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
2-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113251113
(3S,4S)-1-methyl-4-(4-methylphenyl)-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134412121
3-amino-N-(2-fluoro-4-methylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119675270
N-[1-(2-fluoro-4-methylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110013792
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
N-(2-fluoro-4-methylphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333977
N-(2-fluoro-4-methylphenyl)-6-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42887934

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 155055305) is (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCN(C)C2=O)c(F)c1.
What is the InChIKey of (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is TWHBCZWZWGFSQH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-8-3-4-11(10(14)7-8)15-12(17)9-5-6-16(2)13(9)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 250.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155055305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).