bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid

C26H46N4O8 — CID 164886537

IUPACbis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
SMILESCNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.CNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.O=C(O)C(=O)O
InChIInChI=1S/2C12H22N2O2.C2H2O4/c2*1-11(2,3)16-10(15)14-7-12(8-14)5-9(6-12)13-4;3-1(4)2(5)6/h2*9,13H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOIDHVQAEOVTMDG-UHFFFAOYSA-N
MW542.67 g/mol
LogP2.37
Rot. Bonds2

About bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid

bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid (PubChem CID 164886537) has the molecular formula C26H46N4O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
PubChem CID164886537
Molecular FormulaC26H46N4O8
Molecular Weight542.67 g/mol
Exact Mass542.33
IUPAC Namebis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
SMILESCNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.CNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.O=C(O)C(=O)O
InChIInChI=1S/2C12H22N2O2.C2H2O4/c2*1-11(2,3)16-10(15)14-7-12(8-14)5-9(6-12)13-4;3-1(4)2(5)6/h2*9,13H,5-8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOIDHVQAEOVTMDG-UHFFFAOYSA-N
XLogP2.37
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-(but-3-enylamino)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177113138
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275618
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxy]propanoic acid
CID 178200974
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
CID 176582761
CID 176582761

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid?
The IUPAC name of bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid (CID 164886537) is bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid.
What is the SMILES notation for bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid?
The canonical SMILES for bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid is CNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.CNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid?
The InChIKey is OIDHVQAEOVTMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22N2O2.C2H2O4/c2*1-11(2,3)16-10(15)14-7-12(8-14)5-9(6-12)13-4;3-1(4)2(5)6/h2*9,13H,5-8H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid?
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid has a molecular weight of 542.67 g/mol, XLogP of 2.37, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid is sourced from PubChem (CID 164886537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).