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

C20H25F2NO2 — CID 146161713

IUPACtert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(C2)C(c2ccccc2)C1(F)F
InChIInChI=1S/C20H25F2NO2/c1-18(2,3)25-17(24)23-14-9-10-15(23)12-19(11-14)16(20(19,21)22)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3
InChIKeyQJBNIPCTMDHAEK-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.97
Rot. Bonds1

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

tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (PubChem CID 146161713) has the molecular formula C20H25F2NO2 and a molecular weight of 349.42 g/mol. Its IUPAC name is tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
PubChem CID146161713
Molecular FormulaC20H25F2NO2
Molecular Weight349.42 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC1(C2)C(c2ccccc2)C1(F)F
InChIInChI=1S/C20H25F2NO2/c1-18(2,3)25-17(24)23-14-9-10-15(23)12-19(11-14)16(20(19,21)22)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3
InChIKeyQJBNIPCTMDHAEK-UHFFFAOYSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 1',1'-difluoro-3'-phenylspiro[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'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The IUPAC name of tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate (CID 146161713) is tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate.
What is the SMILES notation for tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The canonical SMILES for tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC1(C2)C(c2ccccc2)C1(F)F.
What is the InChIKey of tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
The InChIKey is QJBNIPCTMDHAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO2/c1-18(2,3)25-17(24)23-14-9-10-15(23)12-19(11-14)16(20(19,21)22)13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3.
What are the key properties of tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate?
tert-butyl 1',1'-difluoro-3'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 4.97, 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'-phenylspiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-carboxylate is sourced from PubChem (CID 146161713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).