2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane

C12H21NO4 — CID 142413084

IUPAC2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
SMILESCC.COC(=O)C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C10H15NO4.C2H6/c1-14-9(12)10(13)15-8-6-11-4-2-7(8)3-5-11;1-2/h7-8H,2-6H2,1H3;1-2H3/t8-;/m0./s1
InChIKeyWYWAPDCHLFIQIR-QRPNPIFTSA-N
MW243.30 g/mol
LogP0.82
Rot. Bonds1

About 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane

2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane (PubChem CID 142413084) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane.

Molecular Properties

Compound Name2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
PubChem CID142413084
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
SMILESCC.COC(=O)C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C10H15NO4.C2H6/c1-14-9(12)10(13)15-8-6-11-4-2-7(8)3-5-11;1-2/h7-8H,2-6H2,1H3;1-2H3/t8-;/m0./s1
InChIKeyWYWAPDCHLFIQIR-QRPNPIFTSA-N
XLogP0.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane?
The IUPAC name of 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane (CID 142413084) is 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane.
What is the SMILES notation for 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane?
The canonical SMILES for 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane is CC.COC(=O)C(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane?
The InChIKey is WYWAPDCHLFIQIR-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H15NO4.C2H6/c1-14-9(12)10(13)15-8-6-11-4-2-7(8)3-5-11;1-2/h7-8H,2-6H2,1H3;1-2H3/t8-;/m0./s1.
What are the key properties of 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane?
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane has a molecular weight of 243.30 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane is sourced from PubChem (CID 142413084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).