(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid

C15H20FNO4S — CID 122104938

IUPAC(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1F
InChIInChI=1S/C15H20FNO4S/c1-10-5-6-12(8-14(10)16)9-22(20,21)17-7-3-4-13(11(17)2)15(18)19/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyFLOFQXZJEWDBGZ-DGCLKSJQSA-N
MW329.39 g/mol
LogP2.15
Rot. Bonds4

About (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122104938) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122104938
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1F
InChIInChI=1S/C15H20FNO4S/c1-10-5-6-12(8-14(10)16)9-22(20,21)17-7-3-4-13(11(17)2)15(18)19/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyFLOFQXZJEWDBGZ-DGCLKSJQSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 120913787
(2R,3R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidine-3-carboxylic acid
CID 122105209
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
(2R,3R)-2-methyl-1-(2,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105323
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727
1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382615
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid (CID 122104938) is (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid is Cc1ccc(CS(=O)(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1F.
What is the InChIKey of (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is FLOFQXZJEWDBGZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-10-5-6-12(8-14(10)16)9-22(20,21)17-7-3-4-13(11(17)2)15(18)19/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).