[2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate

C19H31NO7 — CID 58899548

IUPAC[2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCC1(COC(=O)OCC(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C19H31NO7/c1-13(2)9-24-17(22)26-11-19(12-27-18(23)25-10-14(3)4)16(21)15-5-7-20(19)8-6-15/h13-15H,5-12H2,1-4H3
InChIKeyUVUBOSUABUTZIM-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.64
Rot. Bonds8

About [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate

[2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate (PubChem CID 58899548) has the molecular formula C19H31NO7 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate
PubChem CID58899548
Molecular FormulaC19H31NO7
Molecular Weight385.46 g/mol
Exact Mass385.21
IUPAC Name[2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCC1(COC(=O)OCC(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C19H31NO7/c1-13(2)9-24-17(22)26-11-19(12-27-18(23)25-10-14(3)4)16(21)15-5-7-20(19)8-6-15/h13-15H,5-12H2,1-4H3
InChIKeyUVUBOSUABUTZIM-UHFFFAOYSA-N
XLogP2.64
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate with MolForge

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Related Compounds

2-(Hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo(2.2.2)octan-3-one
CID 52918385
(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
2,2-Dimethylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one
CID 11622703
Eprenetapopt, (S)-
CID 73707386
CID 44408265
CID 44408265
2-Cyclohexylspiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-3'-one
CID 44408266
2-Methoxymethyl-3-oxoquinuclidine
CID 12721382
Eprenetapopt, (R)-
CID 76965201
[5,5-Difluoro-3-oxo-2-(propan-2-yloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145280
[2-(Ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2,2-dimethylpropanoate
CID 165145317
[2-(Ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145323
[5,5-Difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145423

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate?
The IUPAC name of [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate (CID 58899548) is [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate?
The canonical SMILES for [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate is CC(C)COC(=O)OCC1(COC(=O)OCC(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate?
The InChIKey is UVUBOSUABUTZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO7/c1-13(2)9-24-17(22)26-11-19(12-27-18(23)25-10-14(3)4)16(21)15-5-7-20(19)8-6-15/h13-15H,5-12H2,1-4H3.
What are the key properties of [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate?
[2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate has a molecular weight of 385.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 58899548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).