ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate

C11H11Cl2NO3 — CID 70584243

IUPACethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-2-17-11(16)9(10(14)15)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H2,14,15)
InChIKeyFFRIVIROMZPTDO-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.13
Rot. Bonds4

About ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate

ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate (PubChem CID 70584243) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
PubChem CID70584243
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Nameethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-2-17-11(16)9(10(14)15)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H2,14,15)
InChIKeyFFRIVIROMZPTDO-UHFFFAOYSA-N
XLogP2.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl 2-(butan-2-ylamino)-2-(3,4-dichlorophenyl)acetate
CID 54908339
ethyl 5-amino-5-(3,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62932808
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
diethyl 2-(3,6-dichloro-2-pyridinyl)propanedioate
CID 163388878
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl 2-amino-2-(3-bromo-4-chlorophenyl)acetate
CID 83229955
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate (CID 70584243) is ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate is CCOC(=O)C(C(N)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate?
The InChIKey is FFRIVIROMZPTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-2-17-11(16)9(10(14)15)6-3-4-7(12)8(13)5-6/h3-5,9H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate?
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate has a molecular weight of 276.12 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 70584243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).