tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate

C15H23F2NO3 — CID 155858444

IUPACtert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C12CCC(F)(F)CC2
InChIInChI=1S/C15H23F2NO3/c1-13(2,3)21-12(20)18-10-4-5-11(19)14(18)6-8-15(16,17)9-7-14/h4-10H2,1-3H3
InChIKeyGMTAYJDXEQYBSR-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.53
Rot. Bonds

About tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate

tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate (PubChem CID 155858444) has the molecular formula C15H23F2NO3 and a molecular weight of 303.35 g/mol. Its IUPAC name is tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate
PubChem CID155858444
Molecular FormulaC15H23F2NO3
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C12CCC(F)(F)CC2
InChIInChI=1S/C15H23F2NO3/c1-13(2,3)21-12(20)18-10-4-5-11(19)14(18)6-8-15(16,17)9-7-14/h4-10H2,1-3H3
InChIKeyGMTAYJDXEQYBSR-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate (CID 155858444) is tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=O)C12CCC(F)(F)CC2.
What is the InChIKey of tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate?
The InChIKey is GMTAYJDXEQYBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO3/c1-13(2,3)21-12(20)18-10-4-5-11(19)14(18)6-8-15(16,17)9-7-14/h4-10H2,1-3H3.
What are the key properties of tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate?
tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate has a molecular weight of 303.35 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,9-difluoro-5-oxo-1-azaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 155858444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).