[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate

C13H15ClO3 — CID 86649875

IUPAC[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H](C(=O)Cl)c1ccccc1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)12(16)17-10(11(14)15)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m1/s1
InChIKeyXLIPPSREYFTZJS-SNVBAGLBSA-N
MW254.71 g/mol
LogP3.08
Rot. Bonds3

About [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate

[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate (PubChem CID 86649875) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
PubChem CID86649875
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H](C(=O)Cl)c1ccccc1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)12(16)17-10(11(14)15)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m1/s1
InChIKeyXLIPPSREYFTZJS-SNVBAGLBSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dichloroacetate
CID 14579293
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 44551031
[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate
CID 101483916
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
2-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)acetic acid
CID 21454891
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate (CID 86649875) is [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H](C(=O)Cl)c1ccccc1.
What is the InChIKey of [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
The InChIKey is XLIPPSREYFTZJS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-13(2,3)12(16)17-10(11(14)15)9-7-5-4-6-8-9/h4-8,10H,1-3H3/t10-/m1/s1.
What are the key properties of [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate has a molecular weight of 254.71 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 86649875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).