(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate

C17H20N2O3 — CID 155373628

IUPAC(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OCC1(C)COC1
InChIInChI=1S/C17H20N2O3/c1-13(14-6-4-3-5-7-14)19-12-18-8-15(19)16(20)22-11-17(2)9-21-10-17/h3-8,12-13H,9-11H2,1-2H3
InChIKeyXHXGJHYXRGCZOJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.69
Rot. Bonds5

About (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate

(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 155373628) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID155373628
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OCC1(C)COC1
InChIInChI=1S/C17H20N2O3/c1-13(14-6-4-3-5-7-14)19-12-18-8-15(19)16(20)22-11-17(2)9-21-10-17/h3-8,12-13H,9-11H2,1-2H3
InChIKeyXHXGJHYXRGCZOJ-UHFFFAOYSA-N
XLogP2.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373636
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373567
[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325814
[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclohexyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclopentyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclopentyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(3-acetyloxetan-3-yl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(3-acetyloxetan-3-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 161175093
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 155373628) is (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate is CC(c1ccccc1)n1cncc1C(=O)OCC1(C)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is XHXGJHYXRGCZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13(14-6-4-3-5-7-14)19-12-18-8-15(19)16(20)22-11-17(2)9-21-10-17/h3-8,12-13H,9-11H2,1-2H3.
What are the key properties of (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155373628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).