(3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

C19H19FN2O5S — CID 134411660

IUPAC(3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C19H19FN2O5S/c1-27-15-8-7-11(9-13(15)20)12-10-21-18(23)17(12)19(24)22-14-5-3-4-6-16(14)28(2,25)26/h3-9,12,17H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-,17-/m1/s1
InChIKeyUUOGOTVEFCZJBQ-SJKOYZFVSA-N
MW406.44 g/mol
LogP1.71
Rot. Bonds5

About (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

(3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411660) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411660
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name(3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C19H19FN2O5S/c1-27-15-8-7-11(9-13(15)20)12-10-21-18(23)17(12)19(24)22-14-5-3-4-6-16(14)28(2,25)26/h3-9,12,17H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-,17-/m1/s1
InChIKeyUUOGOTVEFCZJBQ-SJKOYZFVSA-N
XLogP1.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411660) is (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is COc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)Nc2ccccc2S(C)(=O)=O)cc1F.
What is the InChIKey of (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is UUOGOTVEFCZJBQ-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c1-27-15-8-7-11(9-13(15)20)12-10-21-18(23)17(12)19(24)22-14-5-3-4-6-16(14)28(2,25)26/h3-9,12,17H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-,17-/m1/s1.
What are the key properties of (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).