tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate

C9H15F2NO3 — CID 90288988

IUPACtert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(F)F)C1
InChIInChI=1S/C9H15F2NO3/c1-9(2,3)15-8(13)12-4-6(5-12)14-7(10)11/h6-7H,4-5H2,1-3H3
InChIKeyDIGSPOOCNABXCL-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate

tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate (PubChem CID 90288988) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate
PubChem CID90288988
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Nametert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(F)F)C1
InChIInChI=1S/C9H15F2NO3/c1-9(2,3)15-8(13)12-4-6(5-12)14-7(10)11/h6-7H,4-5H2,1-3H3
InChIKeyDIGSPOOCNABXCL-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-methoxyazetidine-1-carboxylate
CID 22243050
Tert-butyl 3-hydroxy-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986409
Tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
CID 58043108
Tert-butyl 3-(trifluoromethyl)azetidine-1-carboxylate
CID 132602940
Tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
Tert-butyl 3,3-difluoroazetidine-1-carboxylate
CID 58394876
Tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 71258444
tert-Butyl 3-(2-fluoroethoxy)azetidine-1-carboxylate
CID 86679272
tert-Butyl 3-fluoro-3-(fluoromethyl)azetidine-1-carboxylate
CID 89861673
Tert-butyl 3-(2,2-difluoroethoxy)azetidine-1-carboxylate
CID 90289272
Tert-butyl 3-(difluoromethoxymethyl)azetidine-1-carboxylate
CID 122487527
Tert-butyl 2-(difluoromethoxymethyl)azetidine-1-carboxylate
CID 122487529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate (CID 90288988) is tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OC(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate?
The InChIKey is DIGSPOOCNABXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-9(2,3)15-8(13)12-4-6(5-12)14-7(10)11/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate?
tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate has a molecular weight of 223.22 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 90288988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).