bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid

C24H42N4O8 — CID 134129817

IUPACbis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCNCC12CC2.CC(C)(C)OC(=O)N1CCNCC12CC2.O=C(O)C(=O)O
InChIInChI=1S/2C11H20N2O2.C2H2O4/c2*1-10(2,3)15-9(14)13-7-6-12-8-11(13)4-5-11;3-1(4)2(5)6/h2*12H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWKRFVQBWZMOMMH-UHFFFAOYSA-N
MW514.62 g/mol
LogP1.87
Rot. Bonds

About bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid

bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid (PubChem CID 134129817) has the molecular formula C24H42N4O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid
PubChem CID134129817
Molecular FormulaC24H42N4O8
Molecular Weight514.62 g/mol
Exact Mass514.30
IUPAC Namebis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCNCC12CC2.CC(C)(C)OC(=O)N1CCNCC12CC2.O=C(O)C(=O)O
InChIInChI=1S/2C11H20N2O2.C2H2O4/c2*1-10(2,3)15-9(14)13-7-6-12-8-11(13)4-5-11;3-1(4)2(5)6/h2*12H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWKRFVQBWZMOMMH-UHFFFAOYSA-N
XLogP1.87
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 51.87
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 2,6-diazaspiro[4.5]decane-6-carboxylate);oxalic acid
CID 91800935
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69456813
tert-butyl 2,2-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71607196
ditert-butyl (2S)-2-methylpiperazine-1,2-dicarboxylate
CID 86337386
tert-butyl 4-oxo-6,9-diazaspiro[4.5]decane-6-carboxylate
CID 141188760
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylpiperazine-1-carboxylate
CID 178167079
tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-5-carboxylate;hydrochloride
CID 146026801
tert-butyl 7-oxa-10-azadispiro[2.1.25.33]decane-10-carboxylate
CID 139026509
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid?
The IUPAC name of bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid (CID 134129817) is bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid.
What is the SMILES notation for bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid?
The canonical SMILES for bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid is CC(C)(C)OC(=O)N1CCNCC12CC2.CC(C)(C)OC(=O)N1CCNCC12CC2.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid?
The InChIKey is WKRFVQBWZMOMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2O2.C2H2O4/c2*1-10(2,3)15-9(14)13-7-6-12-8-11(13)4-5-11;3-1(4)2(5)6/h2*12H,4-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid?
bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid has a molecular weight of 514.62 g/mol, XLogP of 1.87, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate);oxalic acid is sourced from PubChem (CID 134129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).