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

C18H20N2O5 — CID 78140425

IUPAC(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)C1(COC(=O)c2cncn2C(C)c2ccccc2)COC1
InChIInChI=1S/C18H20N2O5/c1-13(14-6-4-3-5-7-14)20-12-19-8-15(20)16(21)25-11-18(9-24-10-18)17(22)23-2/h3-8,12-13H,9-11H2,1-2H3
InChIKeyBOOJNJWXDNAGTI-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.84
Rot. Bonds6

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

(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 78140425) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID78140425
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)C1(COC(=O)c2cncn2C(C)c2ccccc2)COC1
InChIInChI=1S/C18H20N2O5/c1-13(14-6-4-3-5-7-14)20-12-19-8-15(20)16(21)25-11-18(9-24-10-18)17(22)23-2/h3-8,12-13H,9-11H2,1-2H3
InChIKeyBOOJNJWXDNAGTI-UHFFFAOYSA-N
XLogP1.84
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
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-acetylazetidin-3-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate;(1-acetylcyclobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclohexyl)methyl 3-(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-(1-phenylethyl)imidazole-4-carboxylate;(3-acetyloxetan-3-yl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(3-acetyloxetan-3-yl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 162150351
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
methyl 1-[[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethoxy]methyl]cyclohexane-1-carboxylate
CID 130470370
[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

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 78140425) is (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate is COC(=O)C1(COC(=O)c2cncn2C(C)c2ccccc2)COC1.
What is the InChIKey of (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is BOOJNJWXDNAGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-13(14-6-4-3-5-7-14)20-12-19-8-15(20)16(21)25-11-18(9-24-10-18)17(22)23-2/h3-8,12-13H,9-11H2,1-2H3.
What are the key properties of (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 78140425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).