tert-butyl 3-chloro-3-oxo-2-phenylpropanoate

C13H15ClO3 — CID 20529658

IUPACtert-butyl 3-chloro-3-oxo-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)17-12(16)10(11(14)15)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyXBHUHMNGCIVZHX-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 3-chloro-3-oxo-2-phenylpropanoate

tert-butyl 3-chloro-3-oxo-2-phenylpropanoate (PubChem CID 20529658) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is tert-butyl 3-chloro-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-3-oxo-2-phenylpropanoate
PubChem CID20529658
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nametert-butyl 3-chloro-3-oxo-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)17-12(16)10(11(14)15)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyXBHUHMNGCIVZHX-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-chloro-3-oxo-2-phenylpropanoate 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

methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
3-oxo-2-phenylbutanoyl chloride
CID 141413709
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 158574727
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-3-oxo-2-phenylpropanoate?
The IUPAC name of tert-butyl 3-chloro-3-oxo-2-phenylpropanoate (CID 20529658) is tert-butyl 3-chloro-3-oxo-2-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-chloro-3-oxo-2-phenylpropanoate?
The canonical SMILES for tert-butyl 3-chloro-3-oxo-2-phenylpropanoate is CC(C)(C)OC(=O)C(C(=O)Cl)c1ccccc1.
What is the InChIKey of tert-butyl 3-chloro-3-oxo-2-phenylpropanoate?
The InChIKey is XBHUHMNGCIVZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-13(2,3)17-12(16)10(11(14)15)9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of tert-butyl 3-chloro-3-oxo-2-phenylpropanoate?
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate has a molecular weight of 254.71 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 20529658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).