[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate

C28H44N4O8 — CID 165145287

IUPAC[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate
SMILESCOCC1(COC(=O)N[C@@H]2CCC[C@H](NC(=O)OCC3(COC)C(=O)C4CCN3CC4)C2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H44N4O8/c1-37-15-27(23(33)19-6-10-31(27)11-7-19)17-39-25(35)29-21-4-3-5-22(14-21)30-26(36)40-18-28(16-38-2)24(34)20-8-12-32(28)13-9-20/h19-22H,3-18H2,1-2H3,(H,29,35)(H,30,36)/t21-,22+,27?,28?
InChIKeyOMIJEVIUEKDMGD-LDCALFFHSA-N
MW564.68 g/mol
LogP1.11
Rot. Bonds10

About [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate (PubChem CID 165145287) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate
PubChem CID165145287
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate
SMILESCOCC1(COC(=O)N[C@@H]2CCC[C@H](NC(=O)OCC3(COC)C(=O)C4CCN3CC4)C2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H44N4O8/c1-37-15-27(23(33)19-6-10-31(27)11-7-19)17-39-25(35)29-21-4-3-5-22(14-21)30-26(36)40-18-28(16-38-2)24(34)20-8-12-32(28)13-9-20/h19-22H,3-18H2,1-2H3,(H,29,35)(H,30,36)/t21-,22+,27?,28?
InChIKeyOMIJEVIUEKDMGD-LDCALFFHSA-N
XLogP1.11
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate (CID 165145287) is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate is COCC1(COC(=O)N[C@@H]2CCC[C@H](NC(=O)OCC3(COC)C(=O)C4CCN3CC4)C2)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is OMIJEVIUEKDMGD-LDCALFFHSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-37-15-27(23(33)19-6-10-31(27)11-7-19)17-39-25(35)29-21-4-3-5-22(14-21)30-26(36)40-18-28(16-38-2)24(34)20-8-12-32(28)13-9-20/h19-22H,3-18H2,1-2H3,(H,29,35)(H,30,36)/t21-,22+,27?,28?.
What are the key properties of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate?
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 564.68 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 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 N-[(1R,3S)-3-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 165145287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).