3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid

C13H13NO3 — CID 69091511

IUPAC3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
SMILESCC(C(=O)O)C(CC#N)C(=O)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-9(13(16)17)11(7-8-14)12(15)10-5-3-2-4-6-10/h2-6,9,11H,7H2,1H3,(H,16,17)
InChIKeySCCDUAOIOBOZFH-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.12
Rot. Bonds5

About 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid

3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid (PubChem CID 69091511) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
PubChem CID69091511
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
SMILESCC(C(=O)O)C(CC#N)C(=O)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-9(13(16)17)11(7-8-14)12(15)10-5-3-2-4-6-10/h2-6,9,11H,7H2,1H3,(H,16,17)
InChIKeySCCDUAOIOBOZFH-UHFFFAOYSA-N
XLogP2.12
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-benzoyl-5-oxo-5-phenylpentanenitrile
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N-benzyl-3-cyano-N,2-dimethylpropanamide
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(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
(2S,3R)-2-ethyl-3-hydroxy-4-methyl-1-phenylpentan-1-one
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2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid
CID 135365062

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid (CID 69091511) is 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid is CC(C(=O)O)C(CC#N)C(=O)c1ccccc1.
What is the InChIKey of 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid?
The InChIKey is SCCDUAOIOBOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(13(16)17)11(7-8-14)12(15)10-5-3-2-4-6-10/h2-6,9,11H,7H2,1H3,(H,16,17).
What are the key properties of 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid?
3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 69091511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).