[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate

C12H13ClO3 — CID 134892781

IUPAC[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
SMILESCC(C)[C@H](OC(=O)c1ccccc1)C(=O)Cl
InChIInChI=1S/C12H13ClO3/c1-8(2)10(11(13)14)16-12(15)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t10-/m0/s1
InChIKeyKYZCDDAMFNBHTM-JTQLQIEISA-N
MW240.69 g/mol
LogP2.63
Rot. Bonds4

About [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate

[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate (PubChem CID 134892781) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
PubChem CID134892781
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
SMILESCC(C)[C@H](OC(=O)c1ccccc1)C(=O)Cl
InChIInChI=1S/C12H13ClO3/c1-8(2)10(11(13)14)16-12(15)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t10-/m0/s1
InChIKeyKYZCDDAMFNBHTM-JTQLQIEISA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
1-phenylethyl benzoate
CID 174857426
[(2S)-pentan-2-yl] benzoate
CID 101019298
1,2,2-trichloroethyl benzoate
CID 67853900
2-benzoyloxy-2-chloroacetic acid
CID 173354746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate?
The IUPAC name of [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate (CID 134892781) is [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate is CC(C)[C@H](OC(=O)c1ccccc1)C(=O)Cl.
What is the InChIKey of [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate?
The InChIKey is KYZCDDAMFNBHTM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(2)10(11(13)14)16-12(15)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate?
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate has a molecular weight of 240.69 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate is sourced from PubChem (CID 134892781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).