methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate

C14H19NO4S — CID 43404909

IUPACmethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C14H19NO4S/c1-11-4-3-5-13(10-11)20(17,18)15-8-6-12(7-9-15)14(16)19-2/h3-5,10,12H,6-9H2,1-2H3
InChIKeyYPCVOOVIFHDOLC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds3

About methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 43404909) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID43404909
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C14H19NO4S/c1-11-4-3-5-13(10-11)20(17,18)15-8-6-12(7-9-15)14(16)19-2/h3-5,10,12H,6-9H2,1-2H3
InChIKeyYPCVOOVIFHDOLC-UHFFFAOYSA-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

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Related Compounds

methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
N-(3-methylbutan-2-yl)-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 47090100
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 82845277
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 43404909) is methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1.
What is the InChIKey of methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is YPCVOOVIFHDOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-4-3-5-13(10-11)20(17,18)15-8-6-12(7-9-15)14(16)19-2/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-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 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 43404909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).