[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate

C13H16FNO3 — CID 158145982

IUPAC[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate
SMILESCC(=O)NCCc1cc(OC(C)=O)c(C)cc1[18F]
InChIInChI=1S/C13H16FNO3/c1-8-6-12(14)11(4-5-15-9(2)16)7-13(8)18-10(3)17/h6-7H,4-5H2,1-3H3,(H,15,16)/i14-1
InChIKeyLRLSKHONIHPDAX-UMSOTBISSA-N
MW252.28 g/mol
LogP1.74
Rot. Bonds4

About [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate

[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate (PubChem CID 158145982) has the molecular formula C13H16FNO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate.

Molecular Properties

Compound Name[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate
PubChem CID158145982
Molecular FormulaC13H16FNO3
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate
SMILESCC(=O)NCCc1cc(OC(C)=O)c(C)cc1[18F]
InChIInChI=1S/C13H16FNO3/c1-8-6-12(14)11(4-5-15-9(2)16)7-13(8)18-10(3)17/h6-7H,4-5H2,1-3H3,(H,15,16)/i14-1
InChIKeyLRLSKHONIHPDAX-UMSOTBISSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate 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 [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate?
The IUPAC name of [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate (CID 158145982) is [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate.
What is the SMILES notation for [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate?
The canonical SMILES for [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate is CC(=O)NCCc1cc(OC(C)=O)c(C)cc1[18F].
What is the InChIKey of [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate?
The InChIKey is LRLSKHONIHPDAX-UMSOTBISSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-6-12(14)11(4-5-15-9(2)16)7-13(8)18-10(3)17/h6-7H,4-5H2,1-3H3,(H,15,16)/i14-1.
What are the key properties of [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate?
[5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate has a molecular weight of 252.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-acetamidoethyl)-4-(18F)fluoro-2-methylphenyl] acetate is sourced from PubChem (CID 158145982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).