methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate

C14H19NO4S — CID 115538364

IUPACmethyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13-5-3-4-10-15(13)11-6-8-12(9-7-11)20(2,17)18/h6-9,13H,3-5,10H2,1-2H3
InChIKeyPDFQNWOPTXIRIS-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.62
Rot. Bonds3

About methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate

methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate (PubChem CID 115538364) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
PubChem CID115538364
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13-5-3-4-10-15(13)11-6-8-12(9-7-11)20(2,17)18/h6-9,13H,3-5,10H2,1-2H3
InChIKeyPDFQNWOPTXIRIS-UHFFFAOYSA-N
XLogP1.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-(2-amino-4-pyridinyl)piperidine-2-carboxylate
CID 113368331
ethyl 1-(4-sulfamoylphenyl)pyrrolidine-2-carboxylate
CID 62006690
methyl 1-(6-carbamothioyl-3-pyridinyl)piperidine-2-carboxylate
CID 115534797
N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]cyclopropanamine
CID 62592004
(2S)-N-(furan-2-ylmethyl)-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 99636781
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053
N-[[1-(4-methylsulfonylphenyl)piperidin-2-yl]methyl]propan-1-amine
CID 62592530
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate (CID 115538364) is methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate?
The InChIKey is PDFQNWOPTXIRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)13-5-3-4-10-15(13)11-6-8-12(9-7-11)20(2,17)18/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate?
methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate is sourced from PubChem (CID 115538364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).