2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid

C9H15NO3 — CID 80714697

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
SMILESCC(NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C9H15NO3/c1-5(9(11)12)10-7-4-6-2-3-8(7)13-6/h5-8,10H,2-4H2,1H3,(H,11,12)
InChIKeyKKHJOABLXCWWHK-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.37
Rot. Bonds3

About 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid

2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid (PubChem CID 80714697) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
PubChem CID80714697
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
SMILESCC(NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C9H15NO3/c1-5(9(11)12)10-7-4-6-2-3-8(7)13-6/h5-8,10H,2-4H2,1H3,(H,11,12)
InChIKeyKKHJOABLXCWWHK-UHFFFAOYSA-N
XLogP0.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid (CID 80714697) is 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid is CC(NC1CC2CCC1O2)C(=O)O.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
The InChIKey is KKHJOABLXCWWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5(9(11)12)10-7-4-6-2-3-8(7)13-6/h5-8,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid?
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid is sourced from PubChem (CID 80714697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).