methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate

C14H19NO4S — CID 79476883

IUPACmethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C14H19NO4S/c1-11-6-3-4-8-13(11)20(17,18)15-9-5-7-12(10-15)14(16)19-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyOXFZTMBESQMMRX-LBPRGKRZSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds3

About methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 79476883) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID79476883
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C14H19NO4S/c1-11-6-3-4-8-13(11)20(17,18)15-9-5-7-12(10-15)14(16)19-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyOXFZTMBESQMMRX-LBPRGKRZSA-N
XLogP1.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate 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

ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
methyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 115533411
N-(4-hydroxycyclohexyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 73023864
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 106545929
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 143847575
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533406
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate (CID 79476883) is methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2C)C1.
What is the InChIKey of methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is OXFZTMBESQMMRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-6-3-4-8-13(11)20(17,18)15-9-5-7-12(10-15)14(16)19-2/h3-4,6,8,12H,5,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 79476883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).