(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

C14H15FN2O4S — CID 122104727

IUPAC(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C14H15FN2O4S/c1-9-12(14(18)19)3-2-6-17(9)22(20,21)11-5-4-10(8-16)13(15)7-11/h4-5,7,9,12H,2-3,6H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyUUECAKLVZIKYSX-BXKDBHETSA-N
MW326.35 g/mol
LogP1.57
Rot. Bonds3

About (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104727) has the molecular formula C14H15FN2O4S and a molecular weight of 326.35 g/mol. Its IUPAC name is (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
PubChem CID122104727
Molecular FormulaC14H15FN2O4S
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C14H15FN2O4S/c1-9-12(14(18)19)3-2-6-17(9)22(20,21)11-5-4-10(8-16)13(15)7-11/h4-5,7,9,12H,2-3,6H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyUUECAKLVZIKYSX-BXKDBHETSA-N
XLogP1.57
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371022
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
(2S,3S)-2-methyl-1-(3-propanoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105236
(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370777

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid (CID 122104727) is (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UUECAKLVZIKYSX-BXKDBHETSA-N. The full InChI is InChI=1S/C14H15FN2O4S/c1-9-12(14(18)19)3-2-6-17(9)22(20,21)11-5-4-10(8-16)13(15)7-11/h4-5,7,9,12H,2-3,6H2,1H3,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).