ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate

C13H17FN2O3 — CID 103296353

IUPACethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H17FN2O3/c1-3-19-11(17)4-5-16-13(18)10-7-9(15)6-8(2)12(10)14/h6-7H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyYFCAXFJOMVCHKS-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.40
Rot. Bonds5

About ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate

ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate (PubChem CID 103296353) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate
PubChem CID103296353
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nameethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C13H17FN2O3/c1-3-19-11(17)4-5-16-13(18)10-7-9(15)6-8(2)12(10)14/h6-7H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyYFCAXFJOMVCHKS-UHFFFAOYSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-3-methyl-N-pentylbenzamide
CID 103295782
5-amino-N-but-3-enyl-2-fluoro-3-methylbenzamide
CID 103296822
tert-butyl N-[3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propyl]carbamate
CID 103296906
5-amino-N-(2-cyclopentyloxyethyl)-2-fluoro-3-methylbenzamide
CID 103296491
ethyl 3-[(4-amino-2-hydroxybenzoyl)amino]propanoate
CID 10015078
ethyl 3-[(5-amino-2-chloropyridine-3-carbonyl)amino]propanoate
CID 114045972
5-amino-N-(2-cyclohexyloxyethyl)-2-fluoro-3-methylbenzamide
CID 103296492
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
CID 82773162
5-amino-N-[2-(azepan-1-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296218
5-amino-N-(2,3-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103296542
5-amino-N-(2,2-dimethylheptyl)-2-fluoro-3-methylbenzamide
CID 103296661
5-amino-2-fluoro-N-[2-(furan-2-yl)ethyl]-3-methylbenzamide
CID 103296184

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate (CID 103296353) is ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate?
The InChIKey is YFCAXFJOMVCHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-19-11(17)4-5-16-13(18)10-7-9(15)6-8(2)12(10)14/h6-7H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate?
ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate has a molecular weight of 268.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 103296353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).