[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate

C16H26N2O5 — CID 58899570

IUPAC[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C16H26N2O5/c1-11(2)14(20)22-9-16(10-23-15(21)17(3)4)13(19)12-5-7-18(16)8-6-12/h11-12H,5-10H2,1-4H3
InChIKeyLMPBWDUKDLGHIB-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.92
Rot. Bonds5

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

[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (PubChem CID 58899570) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
PubChem CID58899570
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(COC(=O)N(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C16H26N2O5/c1-11(2)14(20)22-9-16(10-23-15(21)17(3)4)13(19)12-5-7-18(16)8-6-12/h11-12H,5-10H2,1-4H3
InChIKeyLMPBWDUKDLGHIB-UHFFFAOYSA-N
XLogP0.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
[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 acetate
CID 165145289
[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
[2-(Ethoxymethyl)-5,5-difluoro-4-methyl-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 3-methylbutanoate
CID 168863472
Diethyl 1-azabicyclo[2.2.2]octane-2,2-dicarboxylate
CID 12462391
Dipropyl 1-azabicyclo[2.2.2]octane-2,2-dicarboxylate
CID 16041303
Dibutyl 1-azabicyclo[2.2.2]octane-2,2-dicarboxylate
CID 16041304
Dihexyl 1-azabicyclo[2.2.2]octane-2,2-dicarboxylate
CID 16041305
[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
CID 58899542

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate (CID 58899570) is [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate is CC(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 2-methylpropanoate?
The InChIKey is LMPBWDUKDLGHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-11(2)14(20)22-9-16(10-23-15(21)17(3)4)13(19)12-5-7-18(16)8-6-12/h11-12H,5-10H2,1-4H3.
What are the key properties of [2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate?
[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate has a molecular weight of 326.39 g/mol, XLogP of 0.92, 5 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 2-methylpropanoate is sourced from PubChem (CID 58899570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).