ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate

C12H19N3O4S — CID 20958581

IUPACethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-6-4-5-7-15(10)20(17,18)11-8-14(2)9-13-11/h8-10H,3-7H2,1-2H3
InChIKeyYLKPBJGAMXQVHB-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.53
Rot. Bonds4

About ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate

ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate (PubChem CID 20958581) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
PubChem CID20958581
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-6-4-5-7-15(10)20(17,18)11-8-14(2)9-13-11/h8-10H,3-7H2,1-2H3
InChIKeyYLKPBJGAMXQVHB-UHFFFAOYSA-N
XLogP0.53
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 79372705
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 80999314
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80671908
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
CID 79373104
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
N-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 55256669
ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 43648322
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate (CID 20958581) is ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate?
The InChIKey is YLKPBJGAMXQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-19-12(16)10-6-4-5-7-15(10)20(17,18)11-8-14(2)9-13-11/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 20958581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).