bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid

C26H42F4N4O8 — CID 172639617

IUPACbis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CNC2)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC2(CNC2)C(F)(F)C1.O=C(O)C(=O)O
InChIInChI=1S/2C12H20F2N2O2.C2H2O4/c2*1-10(2,3)18-9(17)16-5-4-11(6-15-7-11)12(13,14)8-16;3-1(4)2(5)6/h2*15H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQFAJFAMFWXUOIX-UHFFFAOYSA-N
MW614.63 g/mol
LogP2.86
Rot. Bonds

About bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid

bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid (PubChem CID 172639617) has the molecular formula C26H42F4N4O8 and a molecular weight of 614.63 g/mol. Its IUPAC name is bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid
PubChem CID172639617
Molecular FormulaC26H42F4N4O8
Molecular Weight614.63 g/mol
Exact Mass614.29
IUPAC Namebis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CNC2)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC2(CNC2)C(F)(F)C1.O=C(O)C(=O)O
InChIInChI=1S/2C12H20F2N2O2.C2H2O4/c2*1-10(2,3)18-9(17)16-5-4-11(6-15-7-11)12(13,14)8-16;3-1(4)2(5)6/h2*15H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQFAJFAMFWXUOIX-UHFFFAOYSA-N
XLogP2.86
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid?
The IUPAC name of bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid (CID 172639617) is bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid.
What is the SMILES notation for bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid?
The canonical SMILES for bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid is CC(C)(C)OC(=O)N1CCC2(CNC2)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC2(CNC2)C(F)(F)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid?
The InChIKey is QFAJFAMFWXUOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20F2N2O2.C2H2O4/c2*1-10(2,3)18-9(17)16-5-4-11(6-15-7-11)12(13,14)8-16;3-1(4)2(5)6/h2*15H,4-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid?
bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid has a molecular weight of 614.63 g/mol, XLogP of 2.86, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate);oxalic acid is sourced from PubChem (CID 172639617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).