2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid

C8H13NO3 — CID 84765927

IUPAC2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
SMILESCC(C(=O)O)N1CC2CC1CO2
InChIInChI=1S/C8H13NO3/c1-5(8(10)11)9-3-7-2-6(9)4-12-7/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyQOSZLHZZDNLNHB-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.07
Rot. Bonds2

About 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid

2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid (PubChem CID 84765927) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
PubChem CID84765927
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
SMILESCC(C(=O)O)N1CC2CC1CO2
InChIInChI=1S/C8H13NO3/c1-5(8(10)11)9-3-7-2-6(9)4-12-7/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyQOSZLHZZDNLNHB-UHFFFAOYSA-N
XLogP-0.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
The IUPAC name of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid (CID 84765927) is 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid.
What is the SMILES notation for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
The canonical SMILES for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid is CC(C(=O)O)N1CC2CC1CO2.
What is the InChIKey of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
The InChIKey is QOSZLHZZDNLNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(8(10)11)9-3-7-2-6(9)4-12-7/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid has a molecular weight of 171.20 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid is sourced from PubChem (CID 84765927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).