[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate

C26H41N3O8 — CID 156824484

About [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate (PubChem CID 156824484) has the molecular formula C26H41N3O8 and a molecular weight of 523.63 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
• PubChem CID: 156824484
• Molecular Formula: C26H41N3O8
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.29
• IUPAC Name: [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate
• SMILES: COCC1(COC(=O)N[C@H](C(=O)OCC2(COC)C(=O)C3CCN2CC3)C(C)C)C(=O)C2CCN1CC2
• InChI: InChI=1S/C26H41N3O8/c1-17(2)20(23(32)36-15-25(13-34-3)21(30)18-5-9-28(25)10-6-18)27-24(33)37-16-26(14-35-4)22(31)19-7-11-29(26)12-8-19/h17-20H,5-16H2,1-4H3,(H,27,33)/t20-,25?,26?/m0/s1
• InChIKey: HVMRKXSTZQBBMK-WOEOTAOXSA-N
• XLogP: 0.64
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?

The IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate (CID 156824484) is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate.

What is the SMILES notation for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?

The canonical SMILES for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate is COCC1(COC(=O)N[C@H](C(=O)OCC2(COC)C(=O)C3CCN2CC3)C(C)C)C(=O)C2CCN1CC2.

What is the InChIKey of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?

The InChIKey is HVMRKXSTZQBBMK-WOEOTAOXSA-N. The full InChI is InChI=1S/C26H41N3O8/c1-17(2)20(23(32)36-15-25(13-34-3)21(30)18-5-9-28(25)10-6-18)27-24(33)37-16-26(14-35-4)22(31)19-7-11-29(26)12-8-19/h17-20H,5-16H2,1-4H3,(H,27,33)/t20-,25?,26?/m0/s1.

What are the key properties of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate?

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate has a molecular weight of 523.63 g/mol, XLogP of 0.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 156824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).