methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate

C20H33NO6 — CID 58956867

IUPACmethyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate
SMILESCOC(=O)CN1C2CCC(OC3CCCCO3)CC1CC(C(=O)OC)CC2
InChIInChI=1S/C20H33NO6/c1-24-18(22)13-21-15-7-6-14(20(23)25-2)11-16(21)12-17(9-8-15)27-19-5-3-4-10-26-19/h14-17,19H,3-13H2,1-2H3
InChIKeyMAMSASIXWVCDRL-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.27
Rot. Bonds5

About methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate

methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate (PubChem CID 58956867) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate
PubChem CID58956867
Molecular FormulaC20H33NO6
Molecular Weight383.49 g/mol
Exact Mass383.23
IUPAC Namemethyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate
SMILESCOC(=O)CN1C2CCC(OC3CCCCO3)CC1CC(C(=O)OC)CC2
InChIInChI=1S/C20H33NO6/c1-24-18(22)13-21-15-7-6-14(20(23)25-2)11-16(21)12-17(9-8-15)27-19-5-3-4-10-26-19/h14-17,19H,3-13H2,1-2H3
InChIKeyMAMSASIXWVCDRL-UHFFFAOYSA-N
XLogP2.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate?
The IUPAC name of methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate (CID 58956867) is methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate.
What is the SMILES notation for methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate?
The canonical SMILES for methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate is COC(=O)CN1C2CCC(OC3CCCCO3)CC1CC(C(=O)OC)CC2.
What is the InChIKey of methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate?
The InChIKey is MAMSASIXWVCDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO6/c1-24-18(22)13-21-15-7-6-14(20(23)25-2)11-16(21)12-17(9-8-15)27-19-5-3-4-10-26-19/h14-17,19H,3-13H2,1-2H3.
What are the key properties of methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate?
methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(2-methoxy-2-oxoethyl)-9-(oxan-2-yloxy)-11-azabicyclo[4.4.1]undecane-3-carboxylate is sourced from PubChem (CID 58956867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).