tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate

C17H25F2NO2 — CID 154707772

IUPACtert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(C2)C(C2CC2)C1(F)F
InChIInChI=1S/C17H25F2NO2/c1-15(2,3)22-14(21)20-11-6-7-12(20)9-16(8-11)13(10-4-5-10)17(16,18)19/h10-13H,4-9H2,1-3H3
InChIKeyZJYUCVUWWSRDDE-UHFFFAOYSA-N
MW313.39 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate

tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (PubChem CID 154707772) has the molecular formula C17H25F2NO2 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
PubChem CID154707772
Molecular FormulaC17H25F2NO2
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(C2)C(C2CC2)C1(F)F
InChIInChI=1S/C17H25F2NO2/c1-15(2,3)22-14(21)20-11-6-7-12(20)9-16(8-11)13(10-4-5-10)17(16,18)19/h10-13H,4-9H2,1-3H3
InChIKeyZJYUCVUWWSRDDE-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707769
Tert-butyl 1',1'-difluoro-3'-methylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707770
Tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707771
Tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
CID 154707773
CID 154707774
CID 154707774
CID 154707775
CID 154707775
Trifluoromethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614191
2,2-Difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614205
Tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67505881
1,1-Difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70657721
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118008385
tert-butyl (1R,5S)-3-(difluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176348822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The IUPAC name of tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (CID 154707772) is tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.
What is the SMILES notation for tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The canonical SMILES for tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC1(C2)C(C2CC2)C1(F)F.
What is the InChIKey of tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The InChIKey is ZJYUCVUWWSRDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO2/c1-15(2,3)22-14(21)20-11-6-7-12(20)9-16(8-11)13(10-4-5-10)17(16,18)19/h10-13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3'-cyclopropyl-1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is sourced from PubChem (CID 154707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).