methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate

C13H14N2O2 — CID 116880424

IUPACmethyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
SMILESCOC(=O)CCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)8-7-12-14-9-11(15-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyJKOIHFLASKTRHB-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.18
Rot. Bonds4

About methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate

methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate (PubChem CID 116880424) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
PubChem CID116880424
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
SMILESCOC(=O)CCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)8-7-12-14-9-11(15-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyJKOIHFLASKTRHB-UHFFFAOYSA-N
XLogP2.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2,2-dimethyl-N-[2-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
CID 136560243
methyl 2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]acetate
CID 116880248
2-amino-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid
CID 23509804
N-[2-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine
CID 60852746
methyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]acetate
CID 116880250
methyl 2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]acetate
CID 116880251
N-methyl-1-(5-phenyl-1H-imidazol-2-yl)methanamine;dihydrochloride
CID 72716194
2-(5-phenyl-1H-imidazol-2-yl)ethanamine;dihydrochloride
CID 13170817
butyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 16725892
N-methyl-2-(methylamino)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]acetamide
CID 120705058
methyl N-(5-phenyl-1H-imidazol-2-yl)carbamate
CID 141231545
2-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]propanoic acid
CID 119994891

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate (CID 116880424) is methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate is COC(=O)CCc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate?
The InChIKey is JKOIHFLASKTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)8-7-12-14-9-11(15-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15).
What are the key properties of methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate?
methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate has a molecular weight of 230.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate is sourced from PubChem (CID 116880424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).