tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate

C12H20F2N2O2 — CID 178200942

IUPACtert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)F)C12CNC2
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-8(9(13)14)12(16)6-15-7-12/h8-9,15H,4-7H2,1-3H3
InChIKeyBPOQCYBIVOBXHA-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate

tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 178200942) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID178200942
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Nametert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)F)C12CNC2
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-8(9(13)14)12(16)6-15-7-12/h8-9,15H,4-7H2,1-3H3
InChIKeyBPOQCYBIVOBXHA-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196
tert-butyl 1-methyl-2,8-diazabicyclo[5.2.0]nonane-2-carboxylate
CID 130114811
tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-5-carboxylate;hydrochloride
CID 146026801
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 2-(2,2-difluoroethylamino)-4-azaspiro[2.4]heptane-4-carboxylate
CID 163547382
tert-butyl 4-hydroxy-7a-methyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 76764579
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
CID 167725355
ditert-butyl (2S)-2-methylpiperazine-1,2-dicarboxylate
CID 86337386
tert-butyl (7S)-7-amino-4-azaspiro[2.5]octane-4-carboxylate
CID 171991625
tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
CID 146598131
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 178200942) is tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)F)C12CNC2.
What is the InChIKey of tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is BPOQCYBIVOBXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-8(9(13)14)12(16)6-15-7-12/h8-9,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate?
tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(difluoromethyl)-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 178200942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).