tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid

C13H22N2O6 — CID 175718664

IUPACtert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CNC2.O=C(O)C(=O)O
InChIInChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;3-1(4)2(5)6/h8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFHFDCSZDIKQEQH-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.51
Rot. Bonds

About tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid

tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid (PubChem CID 175718664) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
PubChem CID175718664
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Nametert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CNC2.O=C(O)C(=O)O
InChIInChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;3-1(4)2(5)6/h8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFHFDCSZDIKQEQH-UHFFFAOYSA-N
XLogP0.51
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 118214329
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid?
The IUPAC name of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid (CID 175718664) is tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid is CC(C)(C)OC(=O)N1C2CCC1CNC2.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid?
The InChIKey is FHFDCSZDIKQEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8;3-1(4)2(5)6/h8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid?
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid has a molecular weight of 302.33 g/mol, XLogP of 0.51, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid is sourced from PubChem (CID 175718664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).