3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid

C9H11NO5 — CID 66996018

IUPAC3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid
SMILESO=C(O)C1C(=O)C(C(=O)O)C2CCC1N2
InChIInChI=1S/C9H11NO5/c11-7-5(8(12)13)3-1-2-4(10-3)6(7)9(14)15/h3-6,10H,1-2H2,(H,12,13)(H,14,15)
InChIKeyMXDXSSDHMQYDKD-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.91
Rot. Bonds2

About 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid

3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid (PubChem CID 66996018) 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-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid
PubChem CID66996018
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid
SMILESO=C(O)C1C(=O)C(C(=O)O)C2CCC1N2
InChIInChI=1S/C9H11NO5/c11-7-5(8(12)13)3-1-2-4(10-3)6(7)9(14)15/h3-6,10H,1-2H2,(H,12,13)(H,14,15)
InChIKeyMXDXSSDHMQYDKD-UHFFFAOYSA-N
XLogP-0.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylic acid
CID 134263312
(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 174173317
33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetracontane
CID 90995297
2-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 105434018
(1S,2R,5S)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 133268759
3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499
(6R)-2-oxo-1,3-diazinane-4,6-dicarboxylic acid
CID 70376519
3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194191
5-cyclopentylpyrrolidine-2-carboxylic acid
CID 55295140
2-formyl-3,6-dioxocyclohexane-1-carboxylic acid
CID 173148649

Frequently Asked Questions

What is the IUPAC name of 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid?
The IUPAC name of 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid (CID 66996018) is 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid.
What is the SMILES notation for 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid?
The canonical SMILES for 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid is O=C(O)C1C(=O)C(C(=O)O)C2CCC1N2.
What is the InChIKey of 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid?
The InChIKey is MXDXSSDHMQYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c11-7-5(8(12)13)3-1-2-4(10-3)6(7)9(14)15/h3-6,10H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid?
3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid is sourced from PubChem (CID 66996018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).