ethyl 1-benzylsulfonylpiperidine-3-carboxylate

C15H21NO4S — CID 654124

IUPACethyl 1-benzylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H21NO4S/c1-2-20-15(17)14-9-6-10-16(11-14)21(18,19)12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyDXZLYFDUTUMKHH-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.79
Rot. Bonds5

About ethyl 1-benzylsulfonylpiperidine-3-carboxylate

ethyl 1-benzylsulfonylpiperidine-3-carboxylate (PubChem CID 654124) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 1-benzylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzylsulfonylpiperidine-3-carboxylate
PubChem CID654124
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 1-benzylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H21NO4S/c1-2-20-15(17)14-9-6-10-16(11-14)21(18,19)12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyDXZLYFDUTUMKHH-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzylsulfonylpiperidine-3-carboxylate (CID 654124) is ethyl 1-benzylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzylsulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzylsulfonylpiperidine-3-carboxylate?
The InChIKey is DXZLYFDUTUMKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-20-15(17)14-9-6-10-16(11-14)21(18,19)12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of ethyl 1-benzylsulfonylpiperidine-3-carboxylate?
ethyl 1-benzylsulfonylpiperidine-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 654124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).