methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C15H16N2O5 — CID 154601739

IUPACmethoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)OCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H16N2O5/c1-11(12-6-4-3-5-7-12)17-9-16-8-13(17)14(18)21-10-22-15(19)20-2/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeySORKBLZNEHSZRC-LLVKDONJSA-N
MW304.30 g/mol
LogP2.39
Rot. Bonds5

About methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 154601739) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID154601739
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Namemethoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)OCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H16N2O5/c1-11(12-6-4-3-5-7-12)17-9-16-8-13(17)14(18)21-10-22-15(19)20-2/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeySORKBLZNEHSZRC-LLVKDONJSA-N
XLogP2.39
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
CID 162187684
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71656298
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 154601739) is methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is COC(=O)OCOC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is SORKBLZNEHSZRC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-11(12-6-4-3-5-7-12)17-9-16-8-13(17)14(18)21-10-22-15(19)20-2/h3-9,11H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 154601739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).