methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate

C12H17N3O3 — CID 103511735

IUPACmethyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cncn1C
InChIInChI=1S/C12H17N3O3/c1-14-8-13-7-10(14)11(16)15-6-4-3-5-9(15)12(17)18-2/h7-9H,3-6H2,1-2H3
InChIKeyBKFMOIZWKJGPOK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.59
Rot. Bonds2

About methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate

methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate (PubChem CID 103511735) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate
PubChem CID103511735
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cncn1C
InChIInChI=1S/C12H17N3O3/c1-14-8-13-7-10(14)11(16)15-6-4-3-5-9(15)12(17)18-2/h7-9H,3-6H2,1-2H3
InChIKeyBKFMOIZWKJGPOK-UHFFFAOYSA-N
XLogP0.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
methyl (2R)-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 79834097
methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939
methyl 1-(3-methylimidazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 103511730
methyl (2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 101252038
methyl 1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43409912
methyl (2R)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylate
CID 79833940
methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 139728189
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
methyl (2R)-1-(pyridazine-4-carbonyl)piperidine-2-carboxylate
CID 103867070
methyl 1-(5-fluoropyridine-3-carbonyl)piperidine-2-carboxylate
CID 113256468
[2-(chloromethyl)pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103512063

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate (CID 103511735) is methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cncn1C.
What is the InChIKey of methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate?
The InChIKey is BKFMOIZWKJGPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-8-13-7-10(14)11(16)15-6-4-3-5-9(15)12(17)18-2/h7-9H,3-6H2,1-2H3.
What are the key properties of methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate?
methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 103511735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).