1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate

C14H20FNO2 — CID 146368543

IUPAC1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate
SMILESCCCC(F)OC(=O)C(CN)c1cccc(C)c1
InChIInChI=1S/C14H20FNO2/c1-3-5-13(15)18-14(17)12(9-16)11-7-4-6-10(2)8-11/h4,6-8,12-13H,3,5,9,16H2,1-2H3
InChIKeyKWAROOYDKGBXKQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.68
Rot. Bonds6

About 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate

1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate (PubChem CID 146368543) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Name1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate
PubChem CID146368543
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate
SMILESCCCC(F)OC(=O)C(CN)c1cccc(C)c1
InChIInChI=1S/C14H20FNO2/c1-3-5-13(15)18-14(17)12(9-16)11-7-4-6-10(2)8-11/h4,6-8,12-13H,3,5,9,16H2,1-2H3
InChIKeyKWAROOYDKGBXKQ-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate 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 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate?
The IUPAC name of 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate (CID 146368543) is 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate.
What is the SMILES notation for 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate?
The canonical SMILES for 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate is CCCC(F)OC(=O)C(CN)c1cccc(C)c1.
What is the InChIKey of 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate?
The InChIKey is KWAROOYDKGBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-3-5-13(15)18-14(17)12(9-16)11-7-4-6-10(2)8-11/h4,6-8,12-13H,3,5,9,16H2,1-2H3.
What are the key properties of 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate?
1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate has a molecular weight of 253.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 3-amino-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 146368543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).