(3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C22H23FN2O5S — CID 134411663

IUPAC(3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@H](c2ccc(OC)c(F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C22H23FN2O5S/c1-4-11-25-13-15(14-9-10-18(30-2)16(23)12-14)20(22(25)27)21(26)24-17-7-5-6-8-19(17)31(3,28)29/h4-10,12,15,20H,1,11,13H2,2-3H3,(H,24,26)/t15-,20+/m1/s1
InChIKeyVDTLPPJFWHVUDE-QRWLVFNGSA-N
MW446.50 g/mol
LogP2.60
Rot. Bonds7

About (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

(3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 134411663) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID134411663
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name(3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@H](c2ccc(OC)c(F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C22H23FN2O5S/c1-4-11-25-13-15(14-9-10-18(30-2)16(23)12-14)20(22(25)27)21(26)24-17-7-5-6-8-19(17)31(3,28)29/h4-10,12,15,20H,1,11,13H2,2-3H3,(H,24,26)/t15-,20+/m1/s1
InChIKeyVDTLPPJFWHVUDE-QRWLVFNGSA-N
XLogP2.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 134411663) is (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1C[C@H](c2ccc(OC)c(F)c2)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O.
What is the InChIKey of (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is VDTLPPJFWHVUDE-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-4-11-25-13-15(14-9-10-18(30-2)16(23)12-14)20(22(25)27)21(26)24-17-7-5-6-8-19(17)31(3,28)29/h4-10,12,15,20H,1,11,13H2,2-3H3,(H,24,26)/t15-,20+/m1/s1.
What are the key properties of (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
(3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfonylphenyl)-2-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 134411663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).