ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate

C12H19N3O2 — CID 102738938

IUPACethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)11-7-14-8-15(11)10-6-4-3-5-9(10)13/h7-10H,2-6,13H2,1H3/t9-,10-/m1/s1
InChIKeyNLQMWSIJDIWLFV-NXEZZACHSA-N
MW237.30 g/mol
LogP1.50
Rot. Bonds3

About ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate

ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate (PubChem CID 102738938) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate
PubChem CID102738938
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)11-7-14-8-15(11)10-6-4-3-5-9(10)13/h7-10H,2-6,13H2,1H3/t9-,10-/m1/s1
InChIKeyNLQMWSIJDIWLFV-NXEZZACHSA-N
XLogP1.50
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-methylpiperidin-4-yl)imidazole-4-carboxylate
CID 106996431
ethane;ethyl 3-aminoimidazole-4-carboxylate
CID 145329621
methyl 3-cyclohexylimidazole-4-carboxylate
CID 14497626
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
trans-(1R,2R)-2-[5-(2-methylphenyl)imidazol-1-yl]cyclohexan-1-amine
CID 102738943
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate
CID 24880009
ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate
CID 142316978
ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
CID 138514748
ethyl 3-(3-amino-2,2-difluoropropyl)imidazole-4-carboxylate
CID 114384618
3-cyclopentylimidazole-4-carboxylic acid
CID 83875408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate (CID 102738938) is ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1[C@@H]1CCCC[C@H]1N.
What is the InChIKey of ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate?
The InChIKey is NLQMWSIJDIWLFV-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-12(16)11-7-14-8-15(11)10-6-4-3-5-9(10)13/h7-10H,2-6,13H2,1H3/t9-,10-/m1/s1.
What are the key properties of ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate?
ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2R)-2-aminocyclohexyl]imidazole-4-carboxylate is sourced from PubChem (CID 102738938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).