4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

C6H9NO3 — CID 138991430

IUPAC4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESNC12COC(C(=O)O)(C1)C2
InChIInChI=1S/C6H9NO3/c7-5-1-6(2-5,4(8)9)10-3-5/h1-3,7H2,(H,8,9)
InChIKeyAMEWRJZEYZVRKK-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.67
Rot. Bonds1

About 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid

4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 138991430) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID138991430
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESNC12COC(C(=O)O)(C1)C2
InChIInChI=1S/C6H9NO3/c7-5-1-6(2-5,4(8)9)10-3-5/h1-3,7H2,(H,8,9)
InChIKeyAMEWRJZEYZVRKK-UHFFFAOYSA-N
XLogP-0.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid (CID 138991430) is 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid is NC12COC(C(=O)O)(C1)C2.
What is the InChIKey of 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is AMEWRJZEYZVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c7-5-1-6(2-5,4(8)9)10-3-5/h1-3,7H2,(H,8,9).
What are the key properties of 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid?
4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 138991430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).