ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate

C15H21NO5S — CID 86662015

IUPACethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCC(OS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H21NO5S/c1-3-20-15(17)12-4-6-13(7-5-12)16-10-8-14(9-11-16)21-22(2,18)19/h4-7,14H,3,8-11H2,1-2H3
InChIKeyPSSNNSMXAFEFIV-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.81
Rot. Bonds5

About ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate

ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate (PubChem CID 86662015) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
PubChem CID86662015
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Nameethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCC(OS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H21NO5S/c1-3-20-15(17)12-4-6-13(7-5-12)16-10-8-14(9-11-16)21-22(2,18)19/h4-7,14H,3,8-11H2,1-2H3
InChIKeyPSSNNSMXAFEFIV-UHFFFAOYSA-N
XLogP1.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
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[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
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ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
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ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
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ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
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ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
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ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
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ethyl 4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate (CID 86662015) is ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate is CCOC(=O)c1ccc(N2CCC(OS(C)(=O)=O)CC2)cc1.
What is the InChIKey of ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate?
The InChIKey is PSSNNSMXAFEFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-20-15(17)12-4-6-13(7-5-12)16-10-8-14(9-11-16)21-22(2,18)19/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate?
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate has a molecular weight of 327.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate is sourced from PubChem (CID 86662015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).