[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate

C15H25N3O5 — CID 58899542

IUPAC[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C15H25N3O5/c1-16(2)13(20)22-9-15(10-23-14(21)17(3)4)12(19)11-5-7-18(15)8-6-11/h11H,5-10H2,1-4H3
InChIKeyBROATLNAWZOCSZ-UHFFFAOYSA-N
MW327.38 g/mol
LogP0.42
Rot. Bonds4

About [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate

[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 58899542) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
PubChem CID58899542
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C15H25N3O5/c1-16(2)13(20)22-9-15(10-23-14(21)17(3)4)12(19)11-5-7-18(15)8-6-11/h11H,5-10H2,1-4H3
InChIKeyBROATLNAWZOCSZ-UHFFFAOYSA-N
XLogP0.42
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate with MolForge

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Related Compounds

2-(Hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo(2.2.2)octan-3-one
CID 52918385
[2-(Acetyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
CID 11448586
Eprenetapopt, (S)-
CID 73707386
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
[5,5-Difluoro-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 165145423
2-Ethoxymethyl-3-oxoquinuclidine
CID 12381689
2-(Butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 12721384
[3-Oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate
CID 58899543
[2-(Butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate
CID 58899544
Spiro[1,3-dioxane-5,2'-1-azabicyclo[2.2.2]octane]-2,3'-dione
CID 58899546

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate (CID 58899542) is [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate is CN(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?
The InChIKey is BROATLNAWZOCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-16(2)13(20)22-9-15(10-23-14(21)17(3)4)12(19)11-5-7-18(15)8-6-11/h11H,5-10H2,1-4H3.
What are the key properties of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate?
[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 327.38 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 58899542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).