(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C6H5NO5 — CID 67610864

IUPAC(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)O[C@@H]2CC(=O)N12
InChIInChI=1S/C6H5NO5/c8-2-1-3-7(2)4(5(9)10)6(11)12-3/h3-4H,1H2,(H,9,10)/t3-,4-/m1/s1
InChIKeyXIIIGWHUCVTSPL-QWWZWVQMSA-N
MW171.11 g/mol
LogP-1.45
Rot. Bonds1

About (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67610864) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67610864
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)O[C@@H]2CC(=O)N12
InChIInChI=1S/C6H5NO5/c8-2-1-3-7(2)4(5(9)10)6(11)12-3/h3-4H,1H2,(H,9,10)/t3-,4-/m1/s1
InChIKeyXIIIGWHUCVTSPL-QWWZWVQMSA-N
XLogP-1.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67610864) is (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)[C@@H]1C(=O)O[C@@H]2CC(=O)N12.
What is the InChIKey of (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XIIIGWHUCVTSPL-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H5NO5/c8-2-1-3-7(2)4(5(9)10)6(11)12-3/h3-4H,1H2,(H,9,10)/t3-,4-/m1/s1.
What are the key properties of (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of -1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67610864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).