tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C43H70N6O9 — CID 159196424

IUPACtert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CNC(=O)C2.CCOC(=O)N1C2CCC1CC(=O)C2.CCOC(=O)N1C2CCC1CC(N1CCCC3(CC1)CNC(=O)C3)C2
InChIInChI=1S/C19H31N3O3.C14H24N2O3.C10H15NO3/c1-2-25-18(24)22-14-4-5-15(22)11-16(10-14)21-8-3-6-19(7-9-21)12-17(23)20-13-19;1-13(2,3)19-12(18)16-7-4-5-14(6-8-16)9-11(17)15-10-14;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h14-16H,2-13H2,1H3,(H,20,23);4-10H2,1-3H3,(H,15,17);7-8H,2-6H2,1H3
InChIKeyKOSIYVAGSZJVMM-UHFFFAOYSA-N
MW815.07 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159196424) has the molecular formula C43H70N6O9 and a molecular weight of 815.07 g/mol. Its IUPAC name is tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID159196424
Molecular FormulaC43H70N6O9
Molecular Weight815.07 g/mol
Exact Mass814.52
IUPAC Nametert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CNC(=O)C2.CCOC(=O)N1C2CCC1CC(=O)C2.CCOC(=O)N1C2CCC1CC(N1CCCC3(CC1)CNC(=O)C3)C2
InChIInChI=1S/C19H31N3O3.C14H24N2O3.C10H15NO3/c1-2-25-18(24)22-14-4-5-15(22)11-16(10-14)21-8-3-6-19(7-9-21)12-17(23)20-13-19;1-13(2,3)19-12(18)16-7-4-5-14(6-8-16)9-11(17)15-10-14;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h14-16H,2-13H2,1H3,(H,20,23);4-10H2,1-3H3,(H,15,17);7-8H,2-6H2,1H3
InChIKeyKOSIYVAGSZJVMM-UHFFFAOYSA-N
XLogP5.38
TPSA167.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 159196424) is tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC1)CNC(=O)C2.CCOC(=O)N1C2CCC1CC(=O)C2.CCOC(=O)N1C2CCC1CC(N1CCCC3(CC1)CNC(=O)C3)C2.
What is the InChIKey of tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KOSIYVAGSZJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.C14H24N2O3.C10H15NO3/c1-2-25-18(24)22-14-4-5-15(22)11-16(10-14)21-8-3-6-19(7-9-21)12-17(23)20-13-19;1-13(2,3)19-12(18)16-7-4-5-14(6-8-16)9-11(17)15-10-14;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h14-16H,2-13H2,1H3,(H,20,23);4-10H2,1-3H3,(H,15,17);7-8H,2-6H2,1H3.
What are the key properties of tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 815.07 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159196424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).