(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid

C12H11FN2O4S — CID 118008304

IUPAC(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H11FN2O4S/c13-9-5-11(12(16)17)15(7-9)20(18,19)10-3-1-8(6-14)2-4-10/h1-4,9,11H,5,7H2,(H,16,17)/t9-,11+/m1/s1
InChIKeyUCOBQXDMTGKEAD-KOLCDFICSA-N
MW298.30 g/mol
LogP0.74
Rot. Bonds3

About (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 118008304) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID118008304
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Name(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H11FN2O4S/c13-9-5-11(12(16)17)15(7-9)20(18,19)10-3-1-8(6-14)2-4-10/h1-4,9,11H,5,7H2,(H,16,17)/t9-,11+/m1/s1
InChIKeyUCOBQXDMTGKEAD-KOLCDFICSA-N
XLogP0.74
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2S)-1-(4-cyano-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 106996500
4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100662331
[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876154
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
N-[2-(4-cyanophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602021
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
4-(4-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 75251376
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid (CID 118008304) is (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid is N#Cc1ccc(S(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is UCOBQXDMTGKEAD-KOLCDFICSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c13-9-5-11(12(16)17)15(7-9)20(18,19)10-3-1-8(6-14)2-4-10/h1-4,9,11H,5,7H2,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118008304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).