methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate

C16H20N2O2 — CID 64564775

IUPACmethyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
SMILESCOC(=O)C(Cn1ccnc1C(C)C)c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-12(2)15-17-9-10-18(15)11-14(16(19)20-3)13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3
InChIKeyHPJNSWQJRYWDRI-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate

methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate (PubChem CID 64564775) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
PubChem CID64564775
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
SMILESCOC(=O)C(Cn1ccnc1C(C)C)c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-12(2)15-17-9-10-18(15)11-14(16(19)20-3)13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3
InChIKeyHPJNSWQJRYWDRI-UHFFFAOYSA-N
XLogP2.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
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methyl 4-amino-2-phenylpentanoate
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methyl 3-(3-methylpyrazol-1-yl)-2-phenylpropanoate
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methyl (2R)-3-amino-2-phenylpropanoate
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(2S)-1-(2-propan-2-ylimidazol-1-yl)propan-2-amine
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2-(2-propan-2-ylimidazol-1-yl)acetohydrazide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate (CID 64564775) is methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate is COC(=O)C(Cn1ccnc1C(C)C)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate?
The InChIKey is HPJNSWQJRYWDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(2)15-17-9-10-18(15)11-14(16(19)20-3)13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3.
What are the key properties of methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate?
methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate has a molecular weight of 272.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate is sourced from PubChem (CID 64564775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).