[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate

C17H20N2O3 — CID 118160790

IUPAC[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate
SMILESC[C@@H]1CC(O)(c2cnc[nH]2)CC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-12-9-17(21,15-10-18-11-19-15)8-7-14(12)22-16(20)13-5-3-2-4-6-13/h2-6,10-12,14,21H,7-9H2,1H3,(H,18,19)/t12-,14-,17?/m1/s1
InChIKeyCFIPJHHWSYOTAG-VDCCYECJSA-N
MW300.36 g/mol
LogP2.64
Rot. Bonds3

About [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate

[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate (PubChem CID 118160790) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate
PubChem CID118160790
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate
SMILESC[C@@H]1CC(O)(c2cnc[nH]2)CC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-12-9-17(21,15-10-18-11-19-15)8-7-14(12)22-16(20)13-5-3-2-4-6-13/h2-6,10-12,14,21H,7-9H2,1H3,(H,18,19)/t12-,14-,17?/m1/s1
InChIKeyCFIPJHHWSYOTAG-VDCCYECJSA-N
XLogP2.64
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate?
The IUPAC name of [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate (CID 118160790) is [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate?
The canonical SMILES for [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate is C[C@@H]1CC(O)(c2cnc[nH]2)CC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate?
The InChIKey is CFIPJHHWSYOTAG-VDCCYECJSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-9-17(21,15-10-18-11-19-15)8-7-14(12)22-16(20)13-5-3-2-4-6-13/h2-6,10-12,14,21H,7-9H2,1H3,(H,18,19)/t12-,14-,17?/m1/s1.
What are the key properties of [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate?
[(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate has a molecular weight of 300.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-4-hydroxy-4-(1H-imidazol-5-yl)-2-methylcyclohexyl] benzoate is sourced from PubChem (CID 118160790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).