(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C16H18N2O3 — CID 129313659

IUPAC(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(C=O)COC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12(9-19)10-21-16(20)15-8-17-11-18(15)13(2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3/t12?,13-/m1/s1
InChIKeyZSBRVVUBJNSJGM-ZGTCLIOFSA-N
MW286.33 g/mol
LogP2.48
Rot. Bonds6

About (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 129313659) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID129313659
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(C=O)COC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-12(9-19)10-21-16(20)15-8-17-11-18(15)13(2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3/t12?,13-/m1/s1
InChIKeyZSBRVVUBJNSJGM-ZGTCLIOFSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
(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-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate
CID 177334658
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
(2-morpholin-4-yl-3-oxobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246244
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71656298
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 129313659) is (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CC(C=O)COC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is ZSBRVVUBJNSJGM-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(9-19)10-21-16(20)15-8-17-11-18(15)13(2)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3/t12?,13-/m1/s1.
What are the key properties of (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 129313659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).