(2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid

C7H8N2O4 — CID 131080707

IUPAC(2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid
SMILESO=C1C[C@H]2CC(=O)N2[C@H](C(=O)O)N1
InChIInChI=1S/C7H8N2O4/c10-4-1-3-2-5(11)9(3)6(8-4)7(12)13/h3,6H,1-2H2,(H,8,10)(H,12,13)/t3-,6+/m0/s1
InChIKeyXCXGENXYXKFPEU-BBIVZNJYSA-N
MW184.15 g/mol
LogP-1.48
Rot. Bonds1

About (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid

(2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 131080707) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID131080707
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name(2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid
SMILESO=C1C[C@H]2CC(=O)N2[C@H](C(=O)O)N1
InChIInChI=1S/C7H8N2O4/c10-4-1-3-2-5(11)9(3)6(8-4)7(12)13/h3,6H,1-2H2,(H,8,10)(H,12,13)/t3-,6+/m0/s1
InChIKeyXCXGENXYXKFPEU-BBIVZNJYSA-N
XLogP-1.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18647077
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4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
(2S,7S,12S)-5,10,15,20-tetraoxo-1,6,11,16-tetrazacycloicosane-2,7,12,17-tetracarboxylic acid
CID 177496276
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
chromium;tris((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 170846266
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
4-amino-6-oxopiperidine-2-carboxylic acid
CID 71777683
2-(1-cyclopropyl-4-oxoazetidin-2-yl)acetic acid
CID 115013531
sodium (2R,5R)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23693817
(2R,3S)-3-fluoro-5-oxopyrrolidine-2-carboxylic acid
CID 55300983

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid (CID 131080707) is (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid is O=C1C[C@H]2CC(=O)N2[C@H](C(=O)O)N1.
What is the InChIKey of (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is XCXGENXYXKFPEU-BBIVZNJYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-4-1-3-2-5(11)9(3)6(8-4)7(12)13/h3,6H,1-2H2,(H,8,10)(H,12,13)/t3-,6+/m0/s1.
What are the key properties of (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid?
(2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4,8-dioxo-1,3-diazabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 131080707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).