methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate

C12H12ClNO4 — CID 67262555

IUPACmethyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(NC(C)=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-7(15)14-10(12(17)18-2)11(16)8-4-3-5-9(13)6-8/h3-6,10H,1-2H3,(H,14,15)
InChIKeyKZAFOWYNTCYAQB-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate

methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate (PubChem CID 67262555) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate
PubChem CID67262555
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Namemethyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(NC(C)=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-7(15)14-10(12(17)18-2)11(16)8-4-3-5-9(13)6-8/h3-6,10H,1-2H3,(H,14,15)
InChIKeyKZAFOWYNTCYAQB-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
3-chloro-N-propan-2-ylbenzamide
CID 669184
methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43414133
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239053
[(2R,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239051
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate (CID 67262555) is methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate is COC(=O)C(NC(C)=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate?
The InChIKey is KZAFOWYNTCYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-7(15)14-10(12(17)18-2)11(16)8-4-3-5-9(13)6-8/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate?
methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate has a molecular weight of 269.68 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 67262555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).