1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine

C22H41F2NO4 — CID 146605948

IUPAC1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine
SMILESCC(C)(C)COC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C22H41F2NO4/c1-20(2,3)14-28-18-10-17(11-18)27-9-7-8-26-15-22(23,24)16-29-19-12-25(13-19)21(4,5)6/h17-19H,7-16H2,1-6H3
InChIKeyYTRHJEBPRFQIEC-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.14
Rot. Bonds12

About 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine

1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine (PubChem CID 146605948) has the molecular formula C22H41F2NO4 and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine
PubChem CID146605948
Molecular FormulaC22H41F2NO4
Molecular Weight421.57 g/mol
Exact Mass421.30
IUPAC Name1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine
SMILESCC(C)(C)COC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1
InChIInChI=1S/C22H41F2NO4/c1-20(2,3)14-28-18-10-17(11-18)27-9-7-8-26-15-22(23,24)16-29-19-12-25(13-19)21(4,5)6/h17-19H,7-16H2,1-6H3
InChIKeyYTRHJEBPRFQIEC-UHFFFAOYSA-N
XLogP4.14
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-3-[2,2-difluoro-3-[3-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypropoxy]propoxy]azetidine
CID 134488936
3-[3-[2,2-Difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
CID 134579479
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-propan-2-ylazetidine
CID 134579480
1-Tert-butyl-3-[3-[3-(1-tert-butylazetidin-3-yl)oxy-2,2-difluoropropoxy]propoxy]azetidine
CID 134582276
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine
CID 135173449
1-Tert-butyl-3-[3-[2,2-difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]azetidine
CID 135175119
2-[[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]methyl]-1-propan-2-ylazetidine
CID 139571984
3-[3-[2,2-Difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]-1-methylazetidine;ethane
CID 142365193
3-[2,2-Difluoro-3-[3-(3-methoxycyclobutyl)oxypropoxy]propoxy]-1-methylazetidine;ethane
CID 142365639
3-[3-[2,2-Difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]-1-ethylazetidine;propane
CID 142386103
Ethane;3-[3-[3-(3-ethoxycyclobutyl)oxypropoxy]-2,2-difluoropropoxy]-1-methylazetidine
CID 142386398
3-[3-[2,2-Difluoro-3-(3-methylcyclobutyl)oxypropoxy]propoxy]-1-methylazetidine;ethane
CID 142390997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine?
The IUPAC name of 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine (CID 146605948) is 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine?
The canonical SMILES for 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine is CC(C)(C)COC1CC(OCCCOCC(F)(F)COC2CN(C(C)(C)C)C2)C1.
What is the InChIKey of 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine?
The InChIKey is YTRHJEBPRFQIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F2NO4/c1-20(2,3)14-28-18-10-17(11-18)27-9-7-8-26-15-22(23,24)16-29-19-12-25(13-19)21(4,5)6/h17-19H,7-16H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine?
1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine has a molecular weight of 421.57 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[3-[3-(2,2-dimethylpropoxy)cyclobutyl]oxypropoxy]-2,2-difluoropropoxy]azetidine is sourced from PubChem (CID 146605948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).