tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate

C18H29F2NO2 — CID 154707773

IUPACtert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)CC1C(F)(F)C12CC1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F2NO2/c1-11(2)8-14-17(18(14,19)20)9-12-6-7-13(10-17)21(12)15(22)23-16(3,4)5/h11-14H,6-10H2,1-5H3
InChIKeyDXXZJXZTIUQROC-UHFFFAOYSA-N
MW329.43 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate

tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (PubChem CID 154707773) has the molecular formula C18H29F2NO2 and a molecular weight of 329.43 g/mol. Its IUPAC name is tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
PubChem CID154707773
Molecular FormulaC18H29F2NO2
Molecular Weight329.43 g/mol
Exact Mass329.22
IUPAC Nametert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)CC1C(F)(F)C12CC1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29F2NO2/c1-11(2)8-14-17(18(14,19)20)9-12-6-7-13(10-17)21(12)15(22)23-16(3,4)5/h11-14H,6-10H2,1-5H3
InChIKeyDXXZJXZTIUQROC-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The IUPAC name of tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (CID 154707773) is tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.
What is the SMILES notation for tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The canonical SMILES for tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is CC(C)CC1C(F)(F)C12CC1CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The InChIKey is DXXZJXZTIUQROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2NO2/c1-11(2)8-14-17(18(14,19)20)9-12-6-7-13(10-17)21(12)15(22)23-16(3,4)5/h11-14H,6-10H2,1-5H3.
What are the key properties of tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate has a molecular weight of 329.43 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1',1'-difluoro-3'-(2-methylpropyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is sourced from PubChem (CID 154707773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).