[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate

C13H16O3 — CID 156598358

IUPAC[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
SMILESCC[C@H](C)COC(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-10(2)9-16-13(15)12(14)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyHPLNBATZCAGRLX-JTQLQIEISA-N
MW220.27 g/mol
LogP2.46
Rot. Bonds5

About [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate

[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate (PubChem CID 156598358) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
PubChem CID156598358
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
SMILESCC[C@H](C)COC(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-10(2)9-16-13(15)12(14)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyHPLNBATZCAGRLX-JTQLQIEISA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-phenylacetate
CID 15349
[3-(hydroxymethyl)-4-methyl-2-propan-2-ylpentyl] 2-oxo-2-phenylacetate
CID 174905626
2-methylbutyl 4-oxo-4-phenylbutanoate
CID 162412375
2-methylbutyl 2-phenylbutanoate
CID 129279414
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
3-(2-oxo-2-phenylacetyl)oxypropyl 2-oxo-2-phenylacetate
CID 71201170
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
ethyl 2-oxo-2-phenylacetate;2-(2-ethylphenyl)-2-oxoacetic acid
CID 157055154
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate (CID 156598358) is [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate is CC[C@H](C)COC(=O)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate?
The InChIKey is HPLNBATZCAGRLX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O3/c1-3-10(2)9-16-13(15)12(14)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate?
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate has a molecular weight of 220.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 156598358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).