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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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).