ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate

C12H15FN2O3 — CID 58906371

IUPACethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1c(N)cccc1F
InChIInChI=1S/C12H15FN2O3/c1-2-18-10(16)6-7-15-12(17)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7,14H2,1H3,(H,15,17)
InChIKeyQMNCRTWIWRSPKB-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.09
Rot. Bonds5

About ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate

ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate (PubChem CID 58906371) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate
PubChem CID58906371
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nameethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1c(N)cccc1F
InChIInChI=1S/C12H15FN2O3/c1-2-18-10(16)6-7-15-12(17)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7,14H2,1H3,(H,15,17)
InChIKeyQMNCRTWIWRSPKB-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate (CID 58906371) is ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1c(N)cccc1F.
What is the InChIKey of ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate?
The InChIKey is QMNCRTWIWRSPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-18-10(16)6-7-15-12(17)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7,14H2,1H3,(H,15,17).
What are the key properties of ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate?
ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate 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 ethyl 3-[(2-amino-6-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 58906371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).