3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid

C9H13NO4 — CID 66370520

IUPAC3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H13NO4/c11-8(3-9(12)13)10-4-6-1-2-7(5-10)14-6/h6-7H,1-5H2,(H,12,13)
InChIKeyFTIMIUWTIGCAMR-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.15
Rot. Bonds2

About 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid

3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid (PubChem CID 66370520) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid
PubChem CID66370520
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C9H13NO4/c11-8(3-9(12)13)10-4-6-1-2-7(5-10)14-6/h6-7H,1-5H2,(H,12,13)
InChIKeyFTIMIUWTIGCAMR-UHFFFAOYSA-N
XLogP-0.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid (CID 66370520) is 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid is O=C(O)CC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid?
The InChIKey is FTIMIUWTIGCAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(3-9(12)13)10-4-6-1-2-7(5-10)14-6/h6-7H,1-5H2,(H,12,13).
What are the key properties of 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid?
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 66370520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).