methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate

C15H16N2O3 — CID 134280288

IUPACmethyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1ccccc1Cn1ccnc1
InChIInChI=1S/C15H16N2O3/c1-11(15(19)20-2)14(18)13-6-4-3-5-12(13)9-17-8-7-16-10-17/h3-8,10-11H,9H2,1-2H3
InChIKeyORFXDYBDZZKYDK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.92
Rot. Bonds5

About methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate

methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate (PubChem CID 134280288) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate
PubChem CID134280288
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1ccccc1Cn1ccnc1
InChIInChI=1S/C15H16N2O3/c1-11(15(19)20-2)14(18)13-6-4-3-5-12(13)9-17-8-7-16-10-17/h3-8,10-11H,9H2,1-2H3
InChIKeyORFXDYBDZZKYDK-UHFFFAOYSA-N
XLogP1.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
[2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
CID 16747937
N-[(2R)-4-(4-fluorophenyl)butan-2-yl]-2-(imidazol-1-ylmethyl)benzamide
CID 51591760
methoxymethyl N-[2-(imidazol-1-ylmethyl)phenyl]carbamate
CID 57306427
4-amino-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 120564401
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
N-[1-(1-ethylindol-3-yl)propan-2-yl]-2-(imidazol-1-ylmethyl)benzamide
CID 46957121
methyl 2-benzyl-3-imidazol-1-ylpropanoate
CID 15018129
2-(imidazol-1-ylmethyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 46968730
2-cyclobutyloxy-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 97088063
2-cyclobutyloxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 71875442
2-(imidazol-1-ylmethyl)-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]benzamide
CID 46971062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate (CID 134280288) is methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)c1ccccc1Cn1ccnc1.
What is the InChIKey of methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate?
The InChIKey is ORFXDYBDZZKYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11(15(19)20-2)14(18)13-6-4-3-5-12(13)9-17-8-7-16-10-17/h3-8,10-11H,9H2,1-2H3.
What are the key properties of methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate?
methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate has a molecular weight of 272.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(imidazol-1-ylmethyl)phenyl]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 134280288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).