tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate

C12H18F2N2O3 — CID 172639735

IUPACtert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCNC(=O)C2(F)F)C1
InChIInChI=1S/C12H18F2N2O3/c1-10(2,3)19-9(18)16-6-11(7-16)4-5-15-8(17)12(11,13)14/h4-7H2,1-3H3,(H,15,17)
InChIKeyJHJVQWOYOJOGES-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.38
Rot. Bonds

About tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 172639735) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID172639735
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Nametert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCNC(=O)C2(F)F)C1
InChIInChI=1S/C12H18F2N2O3/c1-10(2,3)19-9(18)16-6-11(7-16)4-5-15-8(17)12(11,13)14/h4-7H2,1-3H3,(H,15,17)
InChIKeyJHJVQWOYOJOGES-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 172639735) is tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCNC(=O)C2(F)F)C1.
What is the InChIKey of tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is JHJVQWOYOJOGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-10(2,3)19-9(18)16-6-11(7-16)4-5-15-8(17)12(11,13)14/h4-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 276.28 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-difluoro-6-oxo-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 172639735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).