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

C12H14ClNO3 — CID 154305485

IUPACethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyISWYNFREBWLTJB-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.91
Rot. Bonds5

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

ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate (PubChem CID 154305485) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
PubChem CID154305485
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKeyISWYNFREBWLTJB-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

ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
4-O-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851537
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
3-amino-N-[(3-chlorophenyl)methyl]butanamide;hydrochloride
CID 119673570
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
N-[(3-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)acetamide
CID 17071179
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 50929498
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate
CID 63898323
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7981876
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate (CID 154305485) is ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is ISWYNFREBWLTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-17-12(16)7-11(15)14-8-9-4-3-5-10(13)6-9/h3-6H,2,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate?
ethyl 3-[(3-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-[(3-chlorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 154305485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).