methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate

C15H21NO4S — CID 22052581

IUPACmethyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO4S/c1-20-15(17)12-21(18,19)16-9-7-14(8-10-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyPDCBHEBNYNPQFC-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate

methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate (PubChem CID 22052581) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
PubChem CID22052581
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO4S/c1-20-15(17)12-21(18,19)16-9-7-14(8-10-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyPDCBHEBNYNPQFC-UHFFFAOYSA-N
XLogP1.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 42035725
4-benzyl-1-(chloromethylsulfonyl)piperidine
CID 63666156
(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 139786968
methyl 2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylacetate
CID 62370432
4-benzyl-1-methoxypiperidine
CID 146666995
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
(4-benzylpiperidin-1-yl) hydrogen carbonate
CID 90757299
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate?
The IUPAC name of methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate (CID 22052581) is methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate?
The InChIKey is PDCBHEBNYNPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-20-15(17)12-21(18,19)16-9-7-14(8-10-16)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate?
methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate has a molecular weight of 311.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate is sourced from PubChem (CID 22052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).