ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate

C13H15FN2O5 — CID 64576557

IUPACethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O5/c1-2-21-12(17)4-3-7-15-13(18)10-8-9(16(19)20)5-6-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,15,18)
InChIKeyHFYQWIIQJVHQMJ-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.81
Rot. Bonds7

About ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate

ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate (PubChem CID 64576557) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
PubChem CID64576557
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H15FN2O5/c1-2-21-12(17)4-3-7-15-13(18)10-8-9(16(19)20)5-6-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,15,18)
InChIKeyHFYQWIIQJVHQMJ-UHFFFAOYSA-N
XLogP1.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate
CID 54235461
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate (CID 64576557) is ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate?
The InChIKey is HFYQWIIQJVHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-2-21-12(17)4-3-7-15-13(18)10-8-9(16(19)20)5-6-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate?
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate has a molecular weight of 298.27 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 64576557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).