methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate

C12H19N3O2 — CID 79641864

IUPACmethyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2ccnc2C)C1
InChIInChI=1S/C12H19N3O2/c1-9-14-6-7-15(9)10-4-3-5-12(13,8-10)11(16)17-2/h6-7,10H,3-5,8,13H2,1-2H3
InChIKeyBLETWHUGOCIJAT-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.18
Rot. Bonds2

About methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate

methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 79641864) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate
PubChem CID79641864
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2ccnc2C)C1
InChIInChI=1S/C12H19N3O2/c1-9-14-6-7-15(9)10-4-3-5-12(13,8-10)11(16)17-2/h6-7,10H,3-5,8,13H2,1-2H3
InChIKeyBLETWHUGOCIJAT-UHFFFAOYSA-N
XLogP1.18
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate
CID 79634272
methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate
CID 79641731
methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate
CID 79642064
ethyl 1-amino-3-(2-ethylimidazol-1-yl)cyclopentane-1-carboxylate
CID 79649099
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
methyl 1-amino-3-(2-methylmorpholin-4-yl)cyclohexane-1-carboxylate
CID 79636666
methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79627839
methyl 1-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 81474390
methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 79641971
methyl 1-amino-3-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
CID 79633959
1-(ethylamino)-3-(2-methylimidazol-1-yl)cyclopentane-1-carboxylic acid
CID 79651601

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate (CID 79641864) is methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(n2ccnc2C)C1.
What is the InChIKey of methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is BLETWHUGOCIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-14-6-7-15(9)10-4-3-5-12(13,8-10)11(16)17-2/h6-7,10H,3-5,8,13H2,1-2H3.
What are the key properties of methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79641864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).