tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate

C9H15F2NO2 — CID 167725355

IUPACtert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)F)CNC1
InChIInChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)9(6(10)11)4-12-5-9/h6,12H,4-5H2,1-3H3
InChIKeyXEGWNFBUNJXMLJ-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.18
Rot. Bonds2

About tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate

tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate (PubChem CID 167725355) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
PubChem CID167725355
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nametert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(F)F)CNC1
InChIInChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)9(6(10)11)4-12-5-9/h6,12H,4-5H2,1-3H3
InChIKeyXEGWNFBUNJXMLJ-UHFFFAOYSA-N
XLogP1.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
CID 146155616
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 178200942
tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
CID 135392464
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl N-[(4R)-3,3-dimethylpiperidin-4-yl]carbamate
CID 92980395
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 167720931
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate (CID 167725355) is tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate is CC(C)(C)OC(=O)C1(C(F)F)CNC1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate?
The InChIKey is XEGWNFBUNJXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-8(2,3)14-7(13)9(6(10)11)4-12-5-9/h6,12H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate?
tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate has a molecular weight of 207.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate is sourced from PubChem (CID 167725355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).