1-azabicyclo[3.2.1]octane;oxalic acid

C9H15NO4 — CID 22917774

IUPAC1-azabicyclo[3.2.1]octane;oxalic acid
SMILESC1CC2CCN(C1)C2.O=C(O)C(=O)O
InChIInChI=1S/C7H13N.C2H2O4/c1-2-7-3-5-8(4-1)6-7;3-1(4)2(5)6/h7H,1-6H2;(H,3,4)(H,5,6)
InChIKeyWDAFNHCIGSPVRT-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.26
Rot. Bonds

About 1-azabicyclo[3.2.1]octane;oxalic acid

1-azabicyclo[3.2.1]octane;oxalic acid (PubChem CID 22917774) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-azabicyclo[3.2.1]octane;oxalic acid.

Molecular Properties

Compound Name1-azabicyclo[3.2.1]octane;oxalic acid
PubChem CID22917774
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name1-azabicyclo[3.2.1]octane;oxalic acid
SMILESC1CC2CCN(C1)C2.O=C(O)C(=O)O
InChIInChI=1S/C7H13N.C2H2O4/c1-2-7-3-5-8(4-1)6-7;3-1(4)2(5)6/h7H,1-6H2;(H,3,4)(H,5,6)
InChIKeyWDAFNHCIGSPVRT-UHFFFAOYSA-N
XLogP0.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 130631700
1-azabicyclo[4.3.1]decane-8-carboxylic acid
CID 19848697
1-azabicyclo[3.3.1]nonan-3-yl(methyl)carbamic acid
CID 19075558
(3R,5S)-1-azabicyclo[3.3.1]nonan-3-ol
CID 96839852
1-azabicyclo[2.2.1]heptane;2,2-dimethylpropane
CID 160816755
2-(1-azabicyclo[3.2.2]nonan-3-yl)acetic acid
CID 83482746
(3R,5R)-1-azabicyclo[3.3.1]nonan-3-amine
CID 124565675
(5S)-1-azabicyclo[3.3.1]nonan-3-one
CID 93485807
1-azabicyclo[3.2.1]octane-3-carboxamide
CID 45084388
10-azatricyclo[8.2.1.03,7]tridecane
CID 54001237
1-azabicyclo[2.2.2]octane;prop-2-enoic acid
CID 126596403
1-azabicyclo[2.2.1]heptane;2-oxaspiro[3.3]heptane
CID 167660242

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.1]octane;oxalic acid?
The IUPAC name of 1-azabicyclo[3.2.1]octane;oxalic acid (CID 22917774) is 1-azabicyclo[3.2.1]octane;oxalic acid.
What is the SMILES notation for 1-azabicyclo[3.2.1]octane;oxalic acid?
The canonical SMILES for 1-azabicyclo[3.2.1]octane;oxalic acid is C1CC2CCN(C1)C2.O=C(O)C(=O)O.
What is the InChIKey of 1-azabicyclo[3.2.1]octane;oxalic acid?
The InChIKey is WDAFNHCIGSPVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C2H2O4/c1-2-7-3-5-8(4-1)6-7;3-1(4)2(5)6/h7H,1-6H2;(H,3,4)(H,5,6).
What are the key properties of 1-azabicyclo[3.2.1]octane;oxalic acid?
1-azabicyclo[3.2.1]octane;oxalic acid has a molecular weight of 201.22 g/mol, XLogP of 0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.1]octane;oxalic acid is sourced from PubChem (CID 22917774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).