3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid

C6H9NO3 — CID 176998783

IUPAC3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2COCC1C2
InChIInChI=1S/C6H9NO3/c8-6(9)7-4-1-5(7)3-10-2-4/h4-5H,1-3H2,(H,8,9)
InChIKeyLYBUKCMCZIFOKW-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.14
Rot. Bonds

About 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid

3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 176998783) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID176998783
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2COCC1C2
InChIInChI=1S/C6H9NO3/c8-6(9)7-4-1-5(7)3-10-2-4/h4-5H,1-3H2,(H,8,9)
InChIKeyLYBUKCMCZIFOKW-UHFFFAOYSA-N
XLogP0.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154014382
2-amino-1-[(1R,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
CID 129498292
2-methyl-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)propan-1-one
CID 126995610
3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
CID 142316652
(1S,5R)-7-(2-aminoanilino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 67082166
2-(methylamino)-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
CID 121201228
3-oxa-6-azabicyclo[3.1.1]heptan-6-yl(piperidin-3-yl)methanone
CID 121201235
7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
CID 142795835
1-[(1R,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]-2-piperidin-4-ylethanone
CID 129496953
(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
CID 155164101
(5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146425848
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786

Frequently Asked Questions

What is the IUPAC name of 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid (CID 176998783) is 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1C2COCC1C2.
What is the InChIKey of 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is LYBUKCMCZIFOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c8-6(9)7-4-1-5(7)3-10-2-4/h4-5H,1-3H2,(H,8,9).
What are the key properties of 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 176998783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).