tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate

C10H15F2NO3 — CID 146075382

IUPACtert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)C(F)F)C1
InChIInChI=1S/C10H15F2NO3/c1-10(2,3)16-9(15)13-4-6(5-13)7(14)8(11)12/h6,8H,4-5H2,1-3H3
InChIKeyXOOIBUBFLWCXKY-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate

tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate (PubChem CID 146075382) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate
PubChem CID146075382
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)C(F)F)C1
InChIInChI=1S/C10H15F2NO3/c1-10(2,3)16-9(15)13-4-6(5-13)7(14)8(11)12/h6,8H,4-5H2,1-3H3
InChIKeyXOOIBUBFLWCXKY-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-acetylazetidine-1-carboxylate
CID 59841137
Tert-butyl 3-(trifluoroacetyl)azetidine-1-carboxylate
CID 90424256
Tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
CID 58043108
Tert-butyl 3-(trifluoromethyl)azetidine-1-carboxylate
CID 132602940
Tert-butyl 3,3-difluoroazetidine-1-carboxylate
CID 58394876
Tert-butyl 3-carbonofluoridoylazetidine-1-carboxylate
CID 118155290
Tert-butyl 3-fluoro-3-(2-methylpropanoyl)azetidine-1-carboxylate
CID 134353052
tert-butyl (4R)-3-methyl-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate
CID 142211222
2-Methylpropyl 3-(2,2,2-trifluoroacetyl)azetidine-1-carboxylate
CID 153638557
Tert-butyl 3-(2,2-difluoroethyl)azetidine-1-carboxylate
CID 167725727
Tert-butyl 3-(3,3-difluoro-2-oxopropyl)azetidine-1-carboxylate
CID 175258814
Tert-butyl 3-(1,1-difluoroethyl)azetidine-1-carboxylate
CID 178127672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate (CID 146075382) is tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)C(F)F)C1.
What is the InChIKey of tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate?
The InChIKey is XOOIBUBFLWCXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-10(2,3)16-9(15)13-4-6(5-13)7(14)8(11)12/h6,8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate?
tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate has a molecular weight of 235.23 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate is sourced from PubChem (CID 146075382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).