tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate

C18H26FNO3 — CID 66988998

IUPACtert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate
SMILESCCCCOC1(c2ccccc2F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26FNO3/c1-5-6-11-22-18(14-9-7-8-10-15(14)19)12-20(13-18)16(21)23-17(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyFOZDQIZGBUHTAC-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate

tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate (PubChem CID 66988998) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate
PubChem CID66988998
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate
SMILESCCCCOC1(c2ccccc2F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26FNO3/c1-5-6-11-22-18(14-9-7-8-10-15(14)19)12-20(13-18)16(21)23-17(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyFOZDQIZGBUHTAC-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate 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 tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate (CID 66988998) is tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate is CCCCOC1(c2ccccc2F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate?
The InChIKey is FOZDQIZGBUHTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-5-6-11-22-18(14-9-7-8-10-15(14)19)12-20(13-18)16(21)23-17(2,3)4/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate?
tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-butoxy-3-(2-fluorophenyl)azetidine-1-carboxylate is sourced from PubChem (CID 66988998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).