1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H11F2NO4 — CID 168690835

IUPAC1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(F)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H11F2NO4/c1-19-11-8(14)3-7(13)4-9(11)15-5-6(12(17)18)2-10(15)16/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyZAXISVCOQWBOFX-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.41
Rot. Bonds3

About 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690835) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690835
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(F)cc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H11F2NO4/c1-19-11-8(14)3-7(13)4-9(11)15-5-6(12(17)18)2-10(15)16/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyZAXISVCOQWBOFX-UHFFFAOYSA-N
XLogP1.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
1-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
1-(2-acetyl-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690536
1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690850
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
1-(2,4-difluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691637
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-[4-fluoro-2-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691708
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690835) is 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1c(F)cc(F)cc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZAXISVCOQWBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-19-11-8(14)3-7(13)4-9(11)15-5-6(12(17)18)2-10(15)16/h3-4,6H,2,5H2,1H3,(H,17,18).
What are the key properties of 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 271.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).