[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate

C13H15ClO4 — CID 97239053

IUPAC[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
SMILESCOC(=O)[C@@H](C)[C@H](C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO4/c1-8(12(15)17-3)9(2)18-13(16)10-5-4-6-11(14)7-10/h4-9H,1-3H3/t8-,9-/m0/s1
InChIKeyUEGZNMYRKJNYLI-IUCAKERBSA-N
MW270.71 g/mol
LogP2.69
Rot. Bonds4

About [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate

[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate (PubChem CID 97239053) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
PubChem CID97239053
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
SMILESCOC(=O)[C@@H](C)[C@H](C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO4/c1-8(12(15)17-3)9(2)18-13(16)10-5-4-6-11(14)7-10/h4-9H,1-3H3/t8-,9-/m0/s1
InChIKeyUEGZNMYRKJNYLI-IUCAKERBSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239051
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate
CID 10499040
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
3-chloro-N-propan-2-ylbenzamide
CID 669184

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate?
The IUPAC name of [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate (CID 97239053) is [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate.
What is the SMILES notation for [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate?
The canonical SMILES for [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate is COC(=O)[C@@H](C)[C@H](C)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate?
The InChIKey is UEGZNMYRKJNYLI-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-8(12(15)17-3)9(2)18-13(16)10-5-4-6-11(14)7-10/h4-9H,1-3H3/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate?
[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate has a molecular weight of 270.71 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate is sourced from PubChem (CID 97239053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).