bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid

C28H50N4O8 — CID 91800935

IUPACbis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCCCC12CCNC2.CC(C)(C)OC(=O)N1CCCCC12CCNC2.O=C(O)C(=O)O
InChIInChI=1S/2C13H24N2O2.C2H2O4/c2*1-12(2,3)17-11(16)15-9-5-4-6-13(15)7-8-14-10-13;3-1(4)2(5)6/h2*14H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQMWAZGQMSXUQPA-UHFFFAOYSA-N
MW570.73 g/mol
LogP3.43
Rot. Bonds

About bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid

bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid (PubChem CID 91800935) has the molecular formula C28H50N4O8 and a molecular weight of 570.73 g/mol. Its IUPAC name is bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid
PubChem CID91800935
Molecular FormulaC28H50N4O8
Molecular Weight570.73 g/mol
Exact Mass570.36
IUPAC Namebis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCCCC12CCNC2.CC(C)(C)OC(=O)N1CCCCC12CCNC2.O=C(O)C(=O)O
InChIInChI=1S/2C13H24N2O2.C2H2O4/c2*1-12(2,3)17-11(16)15-9-5-4-6-13(15)7-8-14-10-13;3-1(4)2(5)6/h2*14H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQMWAZGQMSXUQPA-UHFFFAOYSA-N
XLogP3.43
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 53.43
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 1,7-diazaspiro[3.4]octane-1-carboxylate;oxalic acid
CID 118705199
bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid
CID 134129817
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
tert-butyl 1,5-diazaspiro[3.5]nonane-5-carboxylate
CID 71741473
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 8-oxo-1,9-diazaspiro[4.6]undecane-1-carboxylate
CID 130765018
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 175733208
tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
CID 135395018
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid?
The IUPAC name of bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid (CID 91800935) is bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid.
What is the SMILES notation for bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid?
The canonical SMILES for bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid is CC(C)(C)OC(=O)N1CCCCC12CCNC2.CC(C)(C)OC(=O)N1CCCCC12CCNC2.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid?
The InChIKey is QMWAZGQMSXUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H24N2O2.C2H2O4/c2*1-12(2,3)17-11(16)15-9-5-4-6-13(15)7-8-14-10-13;3-1(4)2(5)6/h2*14H,4-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid?
bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid has a molecular weight of 570.73 g/mol, XLogP of 3.43, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid is sourced from PubChem (CID 91800935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).