3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid

C9H11NO5 — CID 91127166

IUPAC3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)C1C(=O)CC2CCC1N2C(=O)O
InChIInChI=1S/C9H11NO5/c11-6-3-4-1-2-5(7(6)8(12)13)10(4)9(14)15/h4-5,7H,1-3H2,(H,12,13)(H,14,15)
InChIKeyRBZQRBSZYUBUFG-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.17
Rot. Bonds1

About 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid

3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid (PubChem CID 91127166) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid.

Molecular Properties

Compound Name3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
PubChem CID91127166
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
SMILESO=C(O)C1C(=O)CC2CCC1N2C(=O)O
InChIInChI=1S/C9H11NO5/c11-6-3-4-1-2-5(7(6)8(12)13)10(4)9(14)15/h4-5,7H,1-3H2,(H,12,13)(H,14,15)
InChIKeyRBZQRBSZYUBUFG-UHFFFAOYSA-N
XLogP0.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 102223358
7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
CID 142795835
9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid
CID 91315695
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
(1S,2S,5R)-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 170305381
methyl (1R,2R,5S)-2-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10821848
3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
CID 155164101
2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizine-1-carboxylic acid
CID 70595722
2-oxocyclohexane-1,4-dicarboxylic acid
CID 141265494

Frequently Asked Questions

What is the IUPAC name of 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The IUPAC name of 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid (CID 91127166) is 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid.
What is the SMILES notation for 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The canonical SMILES for 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid is O=C(O)C1C(=O)CC2CCC1N2C(=O)O.
What is the InChIKey of 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
The InChIKey is RBZQRBSZYUBUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c11-6-3-4-1-2-5(7(6)8(12)13)10(4)9(14)15/h4-5,7H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid?
3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid is sourced from PubChem (CID 91127166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).