[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate

C12H15FN2O3 — CID 62325208

IUPAC[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
SMILESCCNC(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3/c1-2-15-11(16)5-6-18-12(17)9-7-8(13)3-4-10(9)14/h3-4,7H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyBVIZYRFAXSATON-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.09
Rot. Bonds5

About [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate

[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate (PubChem CID 62325208) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
PubChem CID62325208
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
SMILESCCNC(=O)CCOC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3/c1-2-15-11(16)5-6-18-12(17)9-7-8(13)3-4-10(9)14/h3-4,7H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyBVIZYRFAXSATON-UHFFFAOYSA-N
XLogP1.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
[3-(ethylamino)-3-oxopropyl] 2-amino-5-methoxybenzoate
CID 62325038
[3-(dimethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate
CID 61316196
2-fluoroethyl 2-amino-5-fluorobenzoate
CID 79078827
hexyl 2-amino-5-fluorobenzoate
CID 63447240
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
CID 107199189
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
3-(2-amino-5-fluorophenyl)sulfinyl-N-ethylpropanamide
CID 81184008
5-(2,5-difluorophenyl)-N-ethyl-5-oxopentanamide
CID 94271165
2-(2-amino-5-fluoroanilino)-N-ethylacetamide
CID 62377991
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
CID 114249945

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
The IUPAC name of [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate (CID 62325208) is [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate.
What is the SMILES notation for [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
The canonical SMILES for [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate is CCNC(=O)CCOC(=O)c1cc(F)ccc1N.
What is the InChIKey of [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
The InChIKey is BVIZYRFAXSATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-15-11(16)5-6-18-12(17)9-7-8(13)3-4-10(9)14/h3-4,7H,2,5-6,14H2,1H3,(H,15,16).
What are the key properties of [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate?
[3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate has a molecular weight of 254.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-3-oxopropyl] 2-amino-5-fluorobenzoate is sourced from PubChem (CID 62325208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).