(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate

C17H20N2O3 — CID 155373640

IUPAC(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OCC1(O)CCC1
InChIInChI=1S/C17H20N2O3/c1-13(14-6-3-2-4-7-14)19-12-18-10-15(19)16(20)22-11-17(21)8-5-9-17/h2-4,6-7,10,12-13,21H,5,8-9,11H2,1H3
InChIKeyBEUFGDLFGHMSBL-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.56
Rot. Bonds5

About (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate

(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 155373640) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID155373640
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OCC1(O)CCC1
InChIInChI=1S/C17H20N2O3/c1-13(14-6-3-2-4-7-14)19-12-18-10-15(19)16(20)22-11-17(21)8-5-9-17/h2-4,6-7,10,12-13,21H,5,8-9,11H2,1H3
InChIKeyBEUFGDLFGHMSBL-UHFFFAOYSA-N
XLogP2.56
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325814
(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
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373516
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-cyclobutyloxy-2-oxoethyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246213

Frequently Asked Questions

What is the IUPAC name of (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 155373640) is (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate is CC(c1ccccc1)n1cncc1C(=O)OCC1(O)CCC1.
What is the InChIKey of (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is BEUFGDLFGHMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13(14-6-3-2-4-7-14)19-12-18-10-15(19)16(20)22-11-17(21)8-5-9-17/h2-4,6-7,10,12-13,21H,5,8-9,11H2,1H3.
What are the key properties of (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155373640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).