3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid

C10H15NO4 — CID 44601459

IUPAC3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)CC1C2CCN(CC2)C1C(=O)O
InChIInChI=1S/C10H15NO4/c12-8(13)5-7-6-1-3-11(4-2-6)9(7)10(14)15/h6-7,9H,1-5H2,(H,12,13)(H,14,15)
InChIKeyNFJCPXJFOCTUPC-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.26
Rot. Bonds3

About 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid

3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 44601459) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID44601459
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)CC1C2CCN(CC2)C1C(=O)O
InChIInChI=1S/C10H15NO4/c12-8(13)5-7-6-1-3-11(4-2-6)9(7)10(14)15/h6-7,9H,1-5H2,(H,12,13)(H,14,15)
InChIKeyNFJCPXJFOCTUPC-UHFFFAOYSA-N
XLogP0.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 44601459) is 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)CC1C2CCN(CC2)C1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NFJCPXJFOCTUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c12-8(13)5-7-6-1-3-11(4-2-6)9(7)10(14)15/h6-7,9H,1-5H2,(H,12,13)(H,14,15).
What are the key properties of 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid?
3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 44601459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).