(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

C21H23FN2O3 — CID 134411876

IUPAC(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C21H23FN2O3/c1-13(2)27-15-10-8-14(9-11-15)16-12-24(3)21(26)19(16)20(25)23-18-7-5-4-6-17(18)22/h4-11,13,16,19H,12H2,1-3H3,(H,23,25)/t16-,19+/m1/s1
InChIKeyASODYOVNTZSQIK-APWZRJJASA-N
MW370.42 g/mol
LogP3.42
Rot. Bonds5

About (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 134411876) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
PubChem CID134411876
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C21H23FN2O3/c1-13(2)27-15-10-8-14(9-11-15)16-12-24(3)21(26)19(16)20(25)23-18-7-5-4-6-17(18)22/h4-11,13,16,19H,12H2,1-3H3,(H,23,25)/t16-,19+/m1/s1
InChIKeyASODYOVNTZSQIK-APWZRJJASA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[4-(difluoromethoxy)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134412111
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
4-N-(2-fluorophenyl)-1-N-(4-propan-2-yloxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109150875
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-methoxy-5-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412693
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 154617851

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide (CID 134411876) is (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is CC(C)Oc1ccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ASODYOVNTZSQIK-APWZRJJASA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-13(2)27-15-10-8-14(9-11-15)16-12-24(3)21(26)19(16)20(25)23-18-7-5-4-6-17(18)22/h4-11,13,16,19H,12H2,1-3H3,(H,23,25)/t16-,19+/m1/s1.
What are the key properties of (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134411876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).