tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate

C10H15F2NO3 — CID 105495801

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

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

tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate (PubChem CID 105495801) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate
PubChem CID105495801
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)C=O)C1
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-7(5-13)10(11,12)6-14/h6-7H,4-5H2,1-3H3
InChIKeyTUTSVGITYTZIOT-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

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048
tert-butyl (4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-formylpyrrolidine-1-carboxylate
CID 87184709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate (CID 105495801) is tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)(F)C=O)C1.
What is the InChIKey of tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate?
The InChIKey is TUTSVGITYTZIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-9(2,3)16-8(15)13-4-7(5-13)10(11,12)6-14/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate?
tert-butyl 3-(1,1-difluoro-2-oxoethyl)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-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate is sourced from PubChem (CID 105495801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).