[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate

C13H21N3O5 — CID 70333821

IUPAC[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1(COC(=O)NC)C(=O)C2CCN1CC2
InChIInChI=1S/C13H21N3O5/c1-14-11(18)20-7-13(8-21-12(19)15-2)10(17)9-3-5-16(13)6-4-9/h9H,3-8H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyIBHAAKWVGFYZEO-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.27
Rot. Bonds4

About [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate

[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate (PubChem CID 70333821) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate
PubChem CID70333821
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1(COC(=O)NC)C(=O)C2CCN1CC2
InChIInChI=1S/C13H21N3O5/c1-14-11(18)20-7-13(8-21-12(19)15-2)10(17)9-3-5-16(13)6-4-9/h9H,3-8H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyIBHAAKWVGFYZEO-UHFFFAOYSA-N
XLogP-0.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate with MolForge

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Related Compounds

(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
CID 58899542
[2-(Butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate
CID 58899544
[2-(Methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate
CID 58899555
(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-2-methylpropanoate
CID 58899560
[3-Oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate
CID 58899567
[2-(Dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 58899570
[2-(Ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate
CID 58899571
[2-(Methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
CID 58899577
[2-(Carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate
CID 58899585
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156824478
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 156824502

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate?
The IUPAC name of [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate (CID 70333821) is [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate is CNC(=O)OCC1(COC(=O)NC)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate?
The InChIKey is IBHAAKWVGFYZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-14-11(18)20-7-13(8-21-12(19)15-2)10(17)9-3-5-16(13)6-4-9/h9H,3-8H2,1-2H3,(H,14,18)(H,15,19).
What are the key properties of [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate?
[2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate has a molecular weight of 299.33 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 70333821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).