ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate

C13H20N2O3 — CID 118160811

IUPACethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(O)(c2cnc[nH]2)CC1
InChIInChI=1S/C13H20N2O3/c1-3-18-11(16)12(2)4-6-13(17,7-5-12)10-8-14-9-15-10/h8-9,17H,3-7H2,1-2H3,(H,14,15)
InChIKeyNBCCAXNQOAMOTG-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.74
Rot. Bonds3

About ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate

ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate (PubChem CID 118160811) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate
PubChem CID118160811
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(O)(c2cnc[nH]2)CC1
InChIInChI=1S/C13H20N2O3/c1-3-18-11(16)12(2)4-6-13(17,7-5-12)10-8-14-9-15-10/h8-9,17H,3-7H2,1-2H3,(H,14,15)
InChIKeyNBCCAXNQOAMOTG-UHFFFAOYSA-N
XLogP1.74
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate (CID 118160811) is ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(O)(c2cnc[nH]2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate?
The InChIKey is NBCCAXNQOAMOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-11(16)12(2)4-6-13(17,7-5-12)10-8-14-9-15-10/h8-9,17H,3-7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(1H-imidazol-5-yl)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 118160811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).