(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid

C14H17NO4S — CID 124577139

IUPAC(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
SMILESC[S@](=O)c1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-20(19)11-7-5-10(6-8-11)13(16)15-9-3-2-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)/t12-,20+/m1/s1
InChIKeyZRULUSAIIYAEIE-ODXCJYRJSA-N
MW295.36 g/mol
LogP1.50
Rot. Bonds3

About (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid

(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 124577139) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
PubChem CID124577139
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
SMILESC[S@](=O)c1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-20(19)11-7-5-10(6-8-11)13(16)15-9-3-2-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)/t12-,20+/m1/s1
InChIKeyZRULUSAIIYAEIE-ODXCJYRJSA-N
XLogP1.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 95637474
1-[4-(propan-2-ylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120514922
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150428
1-[4-(cyclopropylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120515009
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(2R)-1-(4-cyclohexylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119371394
(2S)-1-[4-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 66264234
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 102559914
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid (CID 124577139) is (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid is C[S@](=O)c1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is ZRULUSAIIYAEIE-ODXCJYRJSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-20(19)11-7-5-10(6-8-11)13(16)15-9-3-2-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)/t12-,20+/m1/s1.
What are the key properties of (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid?
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 124577139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).