(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H11F2NO4 — CID 118132886

IUPAC(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C12H11F2NO4/c1-19-5-2-7(13)9(8(14)3-5)6-4-15-11(16)10(6)12(17)18/h2-3,6,10H,4H2,1H3,(H,15,16)(H,17,18)/t6-,10-/m0/s1
InChIKeyDDSRGLHTELVARE-WKEGUHRASA-N
MW271.22 g/mol
LogP0.89
Rot. Bonds3

About (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118132886) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118132886
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C12H11F2NO4/c1-19-5-2-7(13)9(8(14)3-5)6-4-15-11(16)10(6)12(17)18/h2-3,6,10H,4H2,1H3,(H,15,16)(H,17,18)/t6-,10-/m0/s1
InChIKeyDDSRGLHTELVARE-WKEGUHRASA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 118132886) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2C(=O)O)c(F)c1.
What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is DDSRGLHTELVARE-WKEGUHRASA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-19-5-2-7(13)9(8(14)3-5)6-4-15-11(16)10(6)12(17)18/h2-3,6,10H,4H2,1H3,(H,15,16)(H,17,18)/t6-,10-/m0/s1.
What are the key properties of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 271.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).