(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

C13H13FN2O4S — CID 129467274

IUPAC(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2C#N)C1
InChIInChI=1S/C13H13FN2O4S/c1-13(12(17)18)4-5-16(8-13)21(19,20)11-3-2-10(14)6-9(11)7-15/h2-3,6H,4-5,8H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyYCAINZRLEBGZKW-ZDUSSCGKSA-N
MW312.32 g/mol
LogP1.18
Rot. Bonds3

About (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 129467274) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID129467274
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2C#N)C1
InChIInChI=1S/C13H13FN2O4S/c1-13(12(17)18)4-5-16(8-13)21(19,20)11-3-2-10(14)6-9(11)7-15/h2-3,6H,4-5,8H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyYCAINZRLEBGZKW-ZDUSSCGKSA-N
XLogP1.18
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63146157
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145980
(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-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871460
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
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
3-methyl-1-(5-methylfuran-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071011

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 129467274) is (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2C#N)C1.
What is the InChIKey of (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YCAINZRLEBGZKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-13(12(17)18)4-5-16(8-13)21(19,20)11-3-2-10(14)6-9(11)7-15/h2-3,6H,4-5,8H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyano-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129467274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).