2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

C10H15NO4 — CID 141388319

IUPAC2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESC[C@H]1C(OC(=O)C(=O)O)C2CCN1CC2
InChIInChI=1S/C10H15NO4/c1-6-8(15-10(14)9(12)13)7-2-4-11(6)5-3-7/h6-8H,2-5H2,1H3,(H,12,13)/t6-,8?/m0/s1
InChIKeyWLUSSFFBHJFIEP-UUEFVBAFSA-N
MW213.23 g/mol
LogP0.10
Rot. Bonds1

About 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid

2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (PubChem CID 141388319) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
PubChem CID141388319
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid
SMILESC[C@H]1C(OC(=O)C(=O)O)C2CCN1CC2
InChIInChI=1S/C10H15NO4/c1-6-8(15-10(14)9(12)13)7-2-4-11(6)5-3-7/h6-8H,2-5H2,1H3,(H,12,13)/t6-,8?/m0/s1
InChIKeyWLUSSFFBHJFIEP-UUEFVBAFSA-N
XLogP0.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid (CID 141388319) is 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is C[C@H]1C(OC(=O)C(=O)O)C2CCN1CC2.
What is the InChIKey of 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
The InChIKey is WLUSSFFBHJFIEP-UUEFVBAFSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6-8(15-10(14)9(12)13)7-2-4-11(6)5-3-7/h6-8H,2-5H2,1H3,(H,12,13)/t6-,8?/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid?
2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid has a molecular weight of 213.23 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 141388319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).