ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate

C12H15FN2O3 — CID 86621164

IUPACethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3/c1-3-18-12(17)7(2)15-11(16)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyCHYJRLULQARSDG-SSDOTTSWSA-N
MW254.26 g/mol
LogP1.09
Rot. Bonds4

About ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate

ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate (PubChem CID 86621164) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate
PubChem CID86621164
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nameethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3/c1-3-18-12(17)7(2)15-11(16)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyCHYJRLULQARSDG-SSDOTTSWSA-N
XLogP1.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate (CID 86621164) is ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)c1cc(F)ccc1N.
What is the InChIKey of ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate?
The InChIKey is CHYJRLULQARSDG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-18-12(17)7(2)15-11(16)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3,(H,15,16)/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate?
ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate has a molecular weight of 254.26 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-amino-5-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 86621164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).