(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid

C13H16FNO5S — CID 81127690

IUPAC(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1F
InChIInChI=1S/C13H16FNO5S/c1-20-12-5-4-10(7-11(12)14)21(18,19)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyCLMTYPUDLFIXCE-SECBINFHSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds4

About (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid

(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 81127690) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID81127690
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1F
InChIInChI=1S/C13H16FNO5S/c1-20-12-5-4-10(7-11(12)14)21(18,19)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyCLMTYPUDLFIXCE-SECBINFHSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
1-(3-methoxy-4-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 120681723
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
(3R)-N-(2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302559
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28549971
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid (CID 81127690) is (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1F.
What is the InChIKey of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is CLMTYPUDLFIXCE-SECBINFHSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-20-12-5-4-10(7-11(12)14)21(18,19)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid?
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81127690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).