(2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid

C7H9NO4 — CID 21058005

IUPAC(2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2CN1C(=O)O2
InChIInChI=1S/C7H9NO4/c9-6(10)5-2-1-4-3-8(5)7(11)12-4/h4-5H,1-3H2,(H,9,10)/t4-,5-/m0/s1
InChIKeyHVUSYSJEZKZBOF-WHFBIAKZSA-N
MW171.15 g/mol
LogP0.05
Rot. Bonds1

About (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid

(2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 21058005) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID21058005
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2CN1C(=O)O2
InChIInChI=1S/C7H9NO4/c9-6(10)5-2-1-4-3-8(5)7(11)12-4/h4-5H,1-3H2,(H,9,10)/t4-,5-/m0/s1
InChIKeyHVUSYSJEZKZBOF-WHFBIAKZSA-N
XLogP0.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 21058005) is (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H]2CN1C(=O)O2.
What is the InChIKey of (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is HVUSYSJEZKZBOF-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9NO4/c9-6(10)5-2-1-4-3-8(5)7(11)12-4/h4-5H,1-3H2,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid?
(2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-7-oxo-6-oxa-1-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 21058005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).