3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid

C6H8N2O3 — CID 105430443

IUPAC3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C1NC2(C(=O)O)CNC1C2
InChIInChI=1S/C6H8N2O3/c9-4-3-1-6(8-4,2-7-3)5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyFUMUXGURLIBPIV-UHFFFAOYSA-N
MW156.14 g/mol
LogP-1.70
Rot. Bonds1

About 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid

3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 105430443) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID105430443
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C1NC2(C(=O)O)CNC1C2
InChIInChI=1S/C6H8N2O3/c9-4-3-1-6(8-4,2-7-3)5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)
InChIKeyFUMUXGURLIBPIV-UHFFFAOYSA-N
XLogP-1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-oxo-2,6-diazabicyclo[3.2.1]octane-5-carboxylic acid
CID 105434380
1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one
CID 105430507
(1R,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 129413549
(1R,5S)-2-azabicyclo[3.1.0]hexane-5-carboxylic acid
CID 98111876
2-azabicyclo[2.1.1]hexane-4-carboxylic acid;hydrochloride
CID 139026825
(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 102086861
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294
(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid
CID 177493431
acetic acid;adamantane-1-carboxylic acid
CID 67530595
(2S,4S)-4-fluoro-4-methylpyrrolidine-2-carboxylic acid
CID 154707113

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid (CID 105430443) is 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid is O=C1NC2(C(=O)O)CNC1C2.
What is the InChIKey of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is FUMUXGURLIBPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c9-4-3-1-6(8-4,2-7-3)5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid?
3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,5-diazabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 105430443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).