ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate

C15H19NO5S — CID 138595257

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H19NO5S/c1-3-21-15(18)13-5-4-10-16(14(13)17)22(19,20)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3
InChIKeyFOUICMQSPMRTSW-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.49
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate

ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate (PubChem CID 138595257) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
PubChem CID138595257
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C15H19NO5S/c1-3-21-15(18)13-5-4-10-16(14(13)17)22(19,20)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3
InChIKeyFOUICMQSPMRTSW-UHFFFAOYSA-N
XLogP1.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate (CID 138595257) is ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The InChIKey is FOUICMQSPMRTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-3-21-15(18)13-5-4-10-16(14(13)17)22(19,20)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 138595257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).