[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate

C17H18N2O4 — CID 155373567

IUPAC[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OC1(C2CO2)COC1
InChIInChI=1S/C17H18N2O4/c1-12(13-5-3-2-4-6-13)19-11-18-7-14(19)16(20)23-17(9-21-10-17)15-8-22-15/h2-7,11-12,15H,8-10H2,1H3
InChIKeyVUZOCULTLDZROI-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.82
Rot. Bonds5

About [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate

[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 155373567) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID155373567
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OC1(C2CO2)COC1
InChIInChI=1S/C17H18N2O4/c1-12(13-5-3-2-4-6-13)19-11-18-7-14(19)16(20)23-17(9-21-10-17)15-8-22-15/h2-7,11-12,15H,8-10H2,1H3
InChIKeyVUZOCULTLDZROI-UHFFFAOYSA-N
XLogP1.82
TPSA65.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628
[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-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373516
(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
(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
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174888037
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730

Frequently Asked Questions

What is the IUPAC name of [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate (CID 155373567) is [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate is CC(c1ccccc1)n1cncc1C(=O)OC1(C2CO2)COC1.
What is the InChIKey of [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is VUZOCULTLDZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(13-5-3-2-4-6-13)19-11-18-7-14(19)16(20)23-17(9-21-10-17)15-8-22-15/h2-7,11-12,15H,8-10H2,1H3.
What are the key properties of [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate?
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155373567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).