benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate

C16H14FNO3 — CID 54485589

IUPACbenzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate
SMILESNC(=O)C(C(=O)OCc1ccccc1)c1ccccc1F
InChIInChI=1S/C16H14FNO3/c17-13-9-5-4-8-12(13)14(15(18)19)16(20)21-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,18,19)
InChIKeyMSTCNDZOADNZOL-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.14
Rot. Bonds5

About benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate

benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate (PubChem CID 54485589) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate
PubChem CID54485589
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Namebenzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate
SMILESNC(=O)C(C(=O)OCc1ccccc1)c1ccccc1F
InChIInChI=1S/C16H14FNO3/c17-13-9-5-4-8-12(13)14(15(18)19)16(20)21-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,18,19)
InChIKeyMSTCNDZOADNZOL-UHFFFAOYSA-N
XLogP2.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate?
The IUPAC name of benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate (CID 54485589) is benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate is NC(=O)C(C(=O)OCc1ccccc1)c1ccccc1F.
What is the InChIKey of benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate?
The InChIKey is MSTCNDZOADNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c17-13-9-5-4-8-12(13)14(15(18)19)16(20)21-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H2,18,19).
What are the key properties of benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate?
benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate has a molecular weight of 287.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-(2-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 54485589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).