methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate

C12H19N3O4S — CID 79476978

IUPACmethyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)c1
InChIInChI=1S/C12H19N3O4S/c1-3-14-8-11(13-9-14)20(17,18)15-6-4-5-10(7-15)12(16)19-2/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyYIXSLLKZQHXYBY-JTQLQIEISA-N
MW301.37 g/mol
LogP0.48
Rot. Bonds4

About methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 79476978) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
PubChem CID79476978
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)c1
InChIInChI=1S/C12H19N3O4S/c1-3-14-8-11(13-9-14)20(17,18)15-6-4-5-10(7-15)12(16)19-2/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyYIXSLLKZQHXYBY-JTQLQIEISA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 79373841
[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007837
N-(5-chloro-2,4-dimethoxyphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085636
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 92750491
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073354
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073353
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
(3R)-N-(2-chloro-4,6-dimethoxyphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073422
methyl 4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylate
CID 79472731
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 95073306
1-(1-ethylimidazol-4-yl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53085654
methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 115536277

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate (CID 79476978) is methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate is CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)c1.
What is the InChIKey of methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is YIXSLLKZQHXYBY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-8-11(13-9-14)20(17,18)15-6-4-5-10(7-15)12(16)19-2/h8-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 79476978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).