2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

C8H14N2O2 — CID 105434529

IUPAC2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN1CC2CCC1(C(=O)O)CN2
InChIInChI=1S/C8H14N2O2/c1-10-4-6-2-3-8(10,5-9-6)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)
InChIKeyJPCRKJROVUQTJG-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.49
Rot. Bonds1

About 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 105434529) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID105434529
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN1CC2CCC1(C(=O)O)CN2
InChIInChI=1S/C8H14N2O2/c1-10-4-6-2-3-8(10,5-9-6)7(11)12/h6,9H,2-5H2,1H3,(H,11,12)
InChIKeyJPCRKJROVUQTJG-UHFFFAOYSA-N
XLogP-0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 105434529) is 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is CN1CC2CCC1(C(=O)O)CN2.
What is the InChIKey of 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is JPCRKJROVUQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-10-4-6-2-3-8(10,5-9-6)7(11)12/h6,9H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of -0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 105434529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).