methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate

C11H17N3O2 — CID 79641731

IUPACmethyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2ccnc2)C1
InChIInChI=1S/C11H17N3O2/c1-16-10(15)11(12)4-2-3-9(7-11)14-6-5-13-8-14/h5-6,8-9H,2-4,7,12H2,1H3
InChIKeyOOSNPHLOMHKRBO-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.87
Rot. Bonds2

About methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate

methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate (PubChem CID 79641731) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate
PubChem CID79641731
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2ccnc2)C1
InChIInChI=1S/C11H17N3O2/c1-16-10(15)11(12)4-2-3-9(7-11)14-6-5-13-8-14/h5-6,8-9H,2-4,7,12H2,1H3
InChIKeyOOSNPHLOMHKRBO-UHFFFAOYSA-N
XLogP0.87
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate
CID 79641864
methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate
CID 79642064
(1-aminocyclohexyl)-(4-imidazol-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119868735
methyl 1-amino-3-(4-tert-butylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79627839
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-[4-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carboxylate
CID 79633959
methyl 1-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 79641971
methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate
CID 79634272
methyl 1-amino-3-(2-methylmorpholin-4-yl)cyclohexane-1-carboxylate
CID 79636666
methyl 1-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 81474390
methyl 1-amino-3-(2-ethylazepan-1-yl)cyclohexane-1-carboxylate
CID 104691659

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate (CID 79641731) is methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(n2ccnc2)C1.
What is the InChIKey of methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate?
The InChIKey is OOSNPHLOMHKRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-16-10(15)11(12)4-2-3-9(7-11)14-6-5-13-8-14/h5-6,8-9H,2-4,7,12H2,1H3.
What are the key properties of methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate?
methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 0.87, 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-imidazol-1-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 79641731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).