[(2S)-1-chloro-3-oxopropan-2-yl] acetate

C5H7ClO3 — CID 87405340

IUPAC[(2S)-1-chloro-3-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C=O)CCl
InChIInChI=1S/C5H7ClO3/c1-4(8)9-5(2-6)3-7/h3,5H,2H2,1H3/t5-/m1/s1
InChIKeyRZSDUVCWHRIADS-RXMQYKEDSA-N
MW150.56 g/mol
LogP0.36
Rot. Bonds3

About [(2S)-1-chloro-3-oxopropan-2-yl] acetate

[(2S)-1-chloro-3-oxopropan-2-yl] acetate (PubChem CID 87405340) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is [(2S)-1-chloro-3-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-oxopropan-2-yl] acetate
PubChem CID87405340
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name[(2S)-1-chloro-3-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C=O)CCl
InChIInChI=1S/C5H7ClO3/c1-4(8)9-5(2-6)3-7/h3,5H,2H2,1H3/t5-/m1/s1
InChIKeyRZSDUVCWHRIADS-RXMQYKEDSA-N
XLogP0.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobut-3-en-2-yl acetate
CID 12671643
(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
CID 57293640
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate
CID 89188565
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
3-acetyloxypent-4-enoic acid
CID 72978320
1-chlorobutan-2-yl acetate
CID 12575174
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
CID 89188542
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-chloro-3-oxopropan-2-yl] acetate (CID 87405340) is [(2S)-1-chloro-3-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-chloro-3-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-chloro-3-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C=O)CCl.
What is the InChIKey of [(2S)-1-chloro-3-oxopropan-2-yl] acetate?
The InChIKey is RZSDUVCWHRIADS-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-4(8)9-5(2-6)3-7/h3,5H,2H2,1H3/t5-/m1/s1.
What are the key properties of [(2S)-1-chloro-3-oxopropan-2-yl] acetate?
[(2S)-1-chloro-3-oxopropan-2-yl] acetate has a molecular weight of 150.56 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-oxopropan-2-yl] acetate is sourced from PubChem (CID 87405340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).