ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate

C13H16ClNO3 — CID 62979257

IUPACethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-4-18-13(17)12(16)15(3)9(2)10-6-5-7-11(14)8-10/h5-9H,4H2,1-3H3
InChIKeyAUXCDAXXRGMYEH-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate

ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate (PubChem CID 62979257) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
PubChem CID62979257
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-4-18-13(17)12(16)15(3)9(2)10-6-5-7-11(14)8-10/h5-9H,4H2,1-3H3
InChIKeyAUXCDAXXRGMYEH-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
5-amino-N-[1-(3-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 82012505
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
2-amino-6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzamide
CID 63659864
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide
CID 114291470
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
CID 116655792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate (CID 62979257) is ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate is CCOC(=O)C(=O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate?
The InChIKey is AUXCDAXXRGMYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-4-18-13(17)12(16)15(3)9(2)10-6-5-7-11(14)8-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate?
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate has a molecular weight of 269.73 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 62979257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).