methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate

C22H28N2O4 — CID 130470370

IUPACmethyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(COCC(=O)c2cncn2[C@H](C)c2ccccc2)CCCCC1
InChIInChI=1S/C22H28N2O4/c1-17(18-9-5-3-6-10-18)24-16-23-13-19(24)20(25)14-28-15-22(21(26)27-2)11-7-4-8-12-22/h3,5-6,9-10,13,16-17H,4,7-8,11-12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyUMZOANHFGOUQMD-QGZVFWFLSA-N
MW384.48 g/mol
LogP3.82
Rot. Bonds8

About methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate

methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 130470370) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate
PubChem CID130470370
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(COCC(=O)c2cncn2[C@H](C)c2ccccc2)CCCCC1
InChIInChI=1S/C22H28N2O4/c1-17(18-9-5-3-6-10-18)24-16-23-13-19(24)20(25)14-28-15-22(21(26)27-2)11-7-4-8-12-22/h3,5-6,9-10,13,16-17H,4,7-8,11-12,14-15H2,1-2H3/t17-/m1/s1
InChIKeyUMZOANHFGOUQMD-QGZVFWFLSA-N
XLogP3.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate
CID 118246249
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
2-(cyclobutylmethoxy)-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321339
2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321279
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
methyl 4-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypiperidine-4-carboxylate
CID 71656500
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
(2-cyclobutyloxy-2-oxoethyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246213

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate (CID 130470370) is methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate is COC(=O)C1(COCC(=O)c2cncn2[C@H](C)c2ccccc2)CCCCC1.
What is the InChIKey of methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is UMZOANHFGOUQMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-17(18-9-5-3-6-10-18)24-16-23-13-19(24)20(25)14-28-15-22(21(26)27-2)11-7-4-8-12-22/h3,5-6,9-10,13,16-17H,4,7-8,11-12,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate?
methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130470370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).