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

C10H15NO4 — CID 1240873

IUPAC(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C[C@]1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C10H15NO4/c12-8(13)5-10(9(14)15)6-11-3-1-7(10)2-4-11/h7H,1-6H2,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyIBBGHGVKMFLNMO-JTQLQIEISA-N
MW213.23 g/mol
LogP0.26
Rot. Bonds3

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

(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 1240873) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID1240873
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C[C@]1(C(=O)O)CN2CCC1CC2
InChIInChI=1S/C10H15NO4/c12-8(13)5-10(9(14)15)6-11-3-1-7(10)2-4-11/h7H,1-6H2,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyIBBGHGVKMFLNMO-JTQLQIEISA-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 (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 1240873) is (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)C[C@]1(C(=O)O)CN2CCC1CC2.
What is the InChIKey of (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is IBBGHGVKMFLNMO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15NO4/c12-8(13)5-10(9(14)15)6-11-3-1-7(10)2-4-11/h7H,1-6H2,(H,12,13)(H,14,15)/t10-/m0/s1.
What are the key properties of (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-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 (3R)-3-(carboxymethyl)-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 1240873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).