(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid

C13H19NO4S2 — CID 122104892

IUPAC(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)CCc1cccs1
InChIInChI=1S/C13H19NO4S2/c1-10-12(13(15)16)5-2-7-14(10)20(17,18)9-6-11-4-3-8-19-11/h3-4,8,10,12H,2,5-7,9H2,1H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyXXHZYTCNXSFQLP-ZYHUDNBSSA-N
MW317.43 g/mol
LogP1.81
Rot. Bonds5

About (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 122104892) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
PubChem CID122104892
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)CCc1cccs1
InChIInChI=1S/C13H19NO4S2/c1-10-12(13(15)16)5-2-7-14(10)20(17,18)9-6-11-4-3-8-19-11/h3-4,8,10,12H,2,5-7,9H2,1H3,(H,15,16)/t10-,12-/m1/s1
InChIKeyXXHZYTCNXSFQLP-ZYHUDNBSSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-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

N-methyl-1-[1-(2-thiophen-2-ylethylsulfonyl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 120875472
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
(2R,3R)-1-(3-chlorothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104720
(2R,3R)-1-(3-bromothiophen-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105257
cis-(1S,2R)-2-methyl-N-(2-thiophen-2-ylethylsulfonyl)cyclopropane-1-carboxamide
CID 99859027
(2R,3R)-1-(1-benzoylazetidin-3-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105008
2-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43396486
2-[methyl(thiophen-2-ylmethyl)amino]cycloheptane-1-carboxylic acid
CID 55145752
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
(2R,3R)-1-[5-(2-acetamidoethyl)thiophen-2-yl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105300
(2R,3R)-1-(2-aminophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104966

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid (CID 122104892) is (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)CCc1cccs1.
What is the InChIKey of (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is XXHZYTCNXSFQLP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10-12(13(15)16)5-2-7-14(10)20(17,18)9-6-11-4-3-8-19-11/h3-4,8,10,12H,2,5-7,9H2,1H3,(H,15,16)/t10-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(2-thiophen-2-ylethylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122104892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).