(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid

C14H17NO5S — CID 119112070

IUPAC(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)12-7-3-2-6-11(12)13(16)15-8-4-5-10(9-15)14(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyQMEZISSVZNZBIY-JTQLQIEISA-N
MW311.36 g/mol
LogP1.03
Rot. Bonds3

About (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid

(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 119112070) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
PubChem CID119112070
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H17NO5S/c1-21(19,20)12-7-3-2-6-11(12)13(16)15-8-4-5-10(9-15)14(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyQMEZISSVZNZBIY-JTQLQIEISA-N
XLogP1.03
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2-propan-2-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 125145711
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
(3S)-1-[2-(ethylsulfonylamino)benzoyl]piperidine-3-carboxylic acid
CID 119174076
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
(3S)-1-(3-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 81125596
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
1-[2-(propan-2-ylamino)benzoyl]piperidine-3-carboxylic acid
CID 171389822
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
1-(2-phenoxybenzoyl)piperidine-3-carboxylic acid
CID 45429227
1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
CID 45429245

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid (CID 119112070) is (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid is CS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is QMEZISSVZNZBIY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO5S/c1-21(19,20)12-7-3-2-6-11(12)13(16)15-8-4-5-10(9-15)14(17)18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylsulfonylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119112070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).