ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate

C13H15ClFNO3 — CID 79035694

IUPACethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-3-19-11(17)7-8-16(2)13(18)9-5-4-6-10(15)12(9)14/h4-6H,3,7-8H2,1-2H3
InChIKeyUMNBJNFMZKUUTH-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate

ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate (PubChem CID 79035694) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate
PubChem CID79035694
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Nameethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-3-19-11(17)7-8-16(2)13(18)9-5-4-6-10(15)12(9)14/h4-6H,3,7-8H2,1-2H3
InChIKeyUMNBJNFMZKUUTH-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(2-fluoro-6-hydroxybenzoyl)-methylamino]propanoate
CID 104917099
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
ethyl 2-[(2-chloro-3-fluorobenzoyl)-cyclopropylamino]acetate
CID 79035812
ethyl 3-[(6-chloropyridine-2-carbonyl)-methylamino]propanoate
CID 62239281
ethyl 3-[(4-fluoro-2-hydroxybenzoyl)-methylamino]propanoate
CID 103829871
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]propanoate
CID 80642376
N-[(4-bromophenyl)methyl]-2-chloro-3-fluoro-N-methylbenzamide
CID 79035791
N-[(5-amino-2-chlorophenyl)methyl]-2-chloro-3-fluoro-N-methylbenzamide
CID 81453152
2,3-difluoro-N-methyl-N-propylbenzamide
CID 62649186

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate (CID 79035694) is ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate?
The InChIKey is UMNBJNFMZKUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-19-11(17)7-8-16(2)13(18)9-5-4-6-10(15)12(9)14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate?
ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate has a molecular weight of 287.72 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 79035694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).