3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

C8H13NO3 — CID 90026330

IUPAC3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1CC2COCC(C1)N2
InChIInChI=1S/C8H13NO3/c10-8(11)5-1-6-3-12-4-7(2-5)9-6/h5-7,9H,1-4H2,(H,10,11)
InChIKeyLXYDGUCKTFJMHH-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.16
Rot. Bonds1

About 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 90026330) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID90026330
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1CC2COCC(C1)N2
InChIInChI=1S/C8H13NO3/c10-8(11)5-1-6-3-12-4-7(2-5)9-6/h5-7,9H,1-4H2,(H,10,11)
InChIKeyLXYDGUCKTFJMHH-UHFFFAOYSA-N
XLogP-0.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 90026330) is 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(O)C1CC2COCC(C1)N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is LXYDGUCKTFJMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(11)5-1-6-3-12-4-7(2-5)9-6/h5-7,9H,1-4H2,(H,10,11).
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 90026330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).