1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine

C21H39F2NO4 — CID 134488936

IUPAC1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine
SMILESCC(C)(C)OC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C21H39F2NO4/c1-19(2,3)24-12-18(13-24)27-15-21(22,23)14-25-8-7-9-26-16-10-17(11-16)28-20(4,5)6/h16-18H,7-15H2,1-6H3
InChIKeyQQBFPZOBTMHXOM-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.89
Rot. Bonds11

About 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine

1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine (PubChem CID 134488936) has the molecular formula C21H39F2NO4 and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine
PubChem CID134488936
Molecular FormulaC21H39F2NO4
Molecular Weight407.54 g/mol
Exact Mass407.28
IUPAC Name1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine
SMILESCC(C)(C)OC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C21H39F2NO4/c1-19(2,3)24-12-18(13-24)27-15-21(22,23)14-25-8-7-9-26-16-10-17(11-16)28-20(4,5)6/h16-18H,7-15H2,1-6H3
InChIKeyQQBFPZOBTMHXOM-UHFFFAOYSA-N
XLogP3.89
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine 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-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine?
The IUPAC name of 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine (CID 134488936) is 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine?
The canonical SMILES for 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine is CC(C)(C)OC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1.
What is the InChIKey of 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine?
The InChIKey is QQBFPZOBTMHXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F2NO4/c1-19(2,3)24-12-18(13-24)27-15-21(22,23)14-25-8-7-9-26-16-10-17(11-16)28-20(4,5)6/h16-18H,7-15H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine?
1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine has a molecular weight of 407.54 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine is sourced from PubChem (CID 134488936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).