1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C12H13F2NO4S — CID 63146157

IUPAC1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C12H13F2NO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyCQZIRJTTZAVKOZ-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146157) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146157
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C12H13F2NO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyCQZIRJTTZAVKOZ-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467274
(3S)-1-(4-fluoro-3-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467066
1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149083
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145982
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871460
3-methyl-1-(1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149089

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 63146157) is 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CQZIRJTTZAVKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).