[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate

C13H16O3 — CID 11746142

IUPAC[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C13H16O3/c1-9(10(2)14)13(15)16-11(3)12-7-5-4-6-8-12/h4-9,11H,1-3H3/t9?,11-/m0/s1
InChIKeyHZUIERJTKHRNAL-UMJHXOGRSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds4

About [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate

[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate (PubChem CID 11746142) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
PubChem CID11746142
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C13H16O3/c1-9(10(2)14)13(15)16-11(3)12-7-5-4-6-8-12/h4-9,11H,1-3H3/t9?,11-/m0/s1
InChIKeyHZUIERJTKHRNAL-UMJHXOGRSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
CID 67302946
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
[(2S)-1-oxo-1-(1-phenylethoxy)propan-2-yl] (2S)-2-hydroxypropanoate
CID 11962000
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate?
The IUPAC name of [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate (CID 11746142) is [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)O[C@@H](C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate?
The InChIKey is HZUIERJTKHRNAL-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(10(2)14)13(15)16-11(3)12-7-5-4-6-8-12/h4-9,11H,1-3H3/t9?,11-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate?
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate is sourced from PubChem (CID 11746142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).