2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C8H11NO4 — CID 18437279

IUPAC2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C2CCC(C2)N1C(=O)O
InChIInChI=1S/C8H11NO4/c10-7(11)6-4-1-2-5(3-4)9(6)8(12)13/h4-6H,1-3H2,(H,10,11)(H,12,13)
InChIKeyYRUCPAPUFQOPDX-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.60
Rot. Bonds1

About 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 18437279) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID18437279
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)C1C2CCC(C2)N1C(=O)O
InChIInChI=1S/C8H11NO4/c10-7(11)6-4-1-2-5(3-4)9(6)8(12)13/h4-6H,1-3H2,(H,10,11)(H,12,13)
InChIKeyYRUCPAPUFQOPDX-UHFFFAOYSA-N
XLogP0.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 18437279) is 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)C1C2CCC(C2)N1C(=O)O.
What is the InChIKey of 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is YRUCPAPUFQOPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c10-7(11)6-4-1-2-5(3-4)9(6)8(12)13/h4-6H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 18437279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).