ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate

C12H14ClNO3 — CID 23404876

IUPACethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyZVZSNLQIQJVBGL-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.91
Rot. Bonds5

About ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate

ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate (PubChem CID 23404876) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
PubChem CID23404876
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccccc1Cl
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyZVZSNLQIQJVBGL-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.91
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

(E)-N-[(2-chlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090198
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 7639773
ethyl N-[2-[(2-chlorophenyl)methylcarbamoylamino]ethyl]carbamate
CID 108897797
4-amino-N-[(2-chlorophenyl)methyl]-3-ethoxybutanamide
CID 114227270
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912148
4-amino-N-[(2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 120558722
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 2679540
ethyl 2-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387389
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
ethyl 2-[2-[(2-chlorophenyl)methylamino]ethoxy]acetate
CID 103232927
ethyl 3-(1H-indol-3-ylmethylamino)-3-oxopropanoate
CID 115138557

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate (CID 23404876) is ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1ccccc1Cl.
What is the InChIKey of ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is ZVZSNLQIQJVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate?
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate has a molecular weight of 255.70 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 23404876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).