3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

C10H16N2O3 — CID 105465923

IUPAC3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)N1CC2(C(=O)O)CCC1C(=O)N2
InChIInChI=1S/C10H16N2O3/c1-6(2)12-5-10(9(14)15)4-3-7(12)8(13)11-10/h6-7H,3-5H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyLKCQMHGMWLCIPC-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.19
Rot. Bonds2

About 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 105465923) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID105465923
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)N1CC2(C(=O)O)CCC1C(=O)N2
InChIInChI=1S/C10H16N2O3/c1-6(2)12-5-10(9(14)15)4-3-7(12)8(13)11-10/h6-7H,3-5H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyLKCQMHGMWLCIPC-UHFFFAOYSA-N
XLogP-0.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 105465923) is 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is CC(C)N1CC2(C(=O)O)CCC1C(=O)N2.
What is the InChIKey of 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is LKCQMHGMWLCIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(2)12-5-10(9(14)15)4-3-7(12)8(13)11-10/h6-7H,3-5H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 105465923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).