tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate

C17H27F2NO2 — CID 154707771

IUPACtert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)C1C(F)(F)C12CC1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2NO2/c1-10(2)13-16(17(13,18)19)8-11-6-7-12(9-16)20(11)14(21)22-15(3,4)5/h10-13H,6-9H2,1-5H3
InChIKeyRJPYUGBNWAMMBV-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.46
Rot. Bonds1

About tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate

tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (PubChem CID 154707771) has the molecular formula C17H27F2NO2 and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
PubChem CID154707771
Molecular FormulaC17H27F2NO2
Molecular Weight315.40 g/mol
Exact Mass315.20
IUPAC Nametert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)C1C(F)(F)C12CC1CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2NO2/c1-10(2)13-16(17(13,18)19)8-11-6-7-12(9-16)20(11)14(21)22-15(3,4)5/h10-13H,6-9H2,1-5H3
InChIKeyRJPYUGBNWAMMBV-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The IUPAC name of tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (CID 154707771) is tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.
What is the SMILES notation for tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The canonical SMILES for tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is CC(C)C1C(F)(F)C12CC1CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The InChIKey is RJPYUGBNWAMMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO2/c1-10(2)13-16(17(13,18)19)8-11-6-7-12(9-16)20(11)14(21)22-15(3,4)5/h10-13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
tert-butyl 1',1'-difluoro-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 4.46, 1 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'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is sourced from PubChem (CID 154707771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).