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

C15H19NO5S — CID 162407667

IUPACethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
SMILES[2H]C1(C(=O)OCC)CCCN(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/i13D
InChIKeyFOUICMQSPMRTSW-YSOHJTORSA-N
MW326.39 g/mol
LogP1.49
Rot. Bonds4

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

ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate (PubChem CID 162407667) has the molecular formula C15H19NO5S and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
PubChem CID162407667
Molecular FormulaC15H19NO5S
Molecular Weight326.39 g/mol
Exact Mass326.10
IUPAC Nameethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
SMILES[2H]C1(C(=O)OCC)CCCN(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/i13D
InChIKeyFOUICMQSPMRTSW-YSOHJTORSA-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 ≤ 500326.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
ethyl (3R)-1-[4-(dimethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365356
ethyl (3R)-1-[4-(diethylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 162365373
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
Ethyl 1-(benzylsulfonyl)piperidine-3-carboxylate
CID 654124
Ethyl 1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3188539
ethyl (3R)-1-[4-[ethyl(propyl)sulfamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 166629387
Ethyl (S)-1-((4-(N,N-diethylsulfamoyl)phenyl)sulfonyl)piperidine-3-carboxylate
CID 1174586
Ethyl 1-(phenylsulfonyl)piperidine-3-carboxylate
CID 2904534
ethyl (3R)-1-[4-(diethylsulfamoyl)-2-methylphenyl]sulfonylpiperidine-3-carboxylate
CID 162365385

Frequently Asked Questions

What is the IUPAC name of ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate (CID 162407667) is ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate is [2H]C1(C(=O)OCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
The InChIKey is FOUICMQSPMRTSW-YSOHJTORSA-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/i13D.
What are the key properties of ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate?
ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate has a molecular weight of 326.39 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 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 162407667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).