[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate

C8H13ClO3 — CID 18639920

IUPAC[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@H](OC(=O)C(C)(C)C)C(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-5(6(9)10)12-7(11)8(2,3)4/h5H,1-4H3/t5-/m0/s1
InChIKeyJEHKLVCWFNCBRW-YFKPBYRVSA-N
MW192.64 g/mol
LogP1.73
Rot. Bonds2

About [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate

[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 18639920) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
PubChem CID18639920
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESC[C@H](OC(=O)C(C)(C)C)C(=O)Cl
InChIInChI=1S/C8H13ClO3/c1-5(6(9)10)12-7(11)8(2,3)4/h5H,1-4H3/t5-/m0/s1
InChIKeyJEHKLVCWFNCBRW-YFKPBYRVSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.73
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

[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
[(2R)-3-trichlorosilyloxybut-3-en-2-yl] 2,2-dimethylpropanoate
CID 10780938
[(2S,5S)-5-chlorohexan-2-yl] 2,2-dimethylpropanoate
CID 102352469
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
CID 86649875
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
1-acetyloxyethyl 2,2-dimethylpropanoate;3,3-dimethylbutan-2-one
CID 158576596
(1-chloro-1-oxopropan-2-yl) 2-chlorooxyacetate
CID 162471340
pent-3-en-2-yl 2,2-dimethylpropanoate
CID 71349437

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate (CID 18639920) is [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate is C[C@H](OC(=O)C(C)(C)C)C(=O)Cl.
What is the InChIKey of [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is JEHKLVCWFNCBRW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-5(6(9)10)12-7(11)8(2,3)4/h5H,1-4H3/t5-/m0/s1.
What are the key properties of [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate?
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 192.64 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18639920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).