[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C15H26N2O4 — CID 156824502

IUPAC[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOCC1(COC(=O)[C@@H](N)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C15H26N2O4/c1-10(2)12(16)14(19)21-9-15(8-20-3)13(18)11-4-6-17(15)7-5-11/h10-12H,4-9,16H2,1-3H3/t12-,15?/m0/s1
InChIKeyDVSHSYOPCFGZOH-SFVWDYPZSA-N
MW298.38 g/mol
LogP0.19
Rot. Bonds6

About [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 156824502) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID156824502
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOCC1(COC(=O)[C@@H](N)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C15H26N2O4/c1-10(2)12(16)14(19)21-9-15(8-20-3)13(18)11-4-6-17(15)7-5-11/h10-12H,4-9,16H2,1-3H3/t12-,15?/m0/s1
InChIKeyDVSHSYOPCFGZOH-SFVWDYPZSA-N
XLogP0.19
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

Ethyl 3-oxoquinuclidine-2-carboxylate
CID 417650
(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
1-Azabicyclo[2.2.2]octane-2-carboxylic acid, 3-oxo-, ethyl ester, hydrochloride (1:1)
CID 2831735
[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
Diethyl 1-azabicyclo[2.2.2]octane-2,2-dicarboxylate
CID 12462391
2-(Butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 12721384
Dipropyl 1-azabicyclo[2.2.2]octane-2,2-dicarboxylate
CID 16041303
[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-(2-Methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate
CID 58899548

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 156824502) is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is COCC1(COC(=O)[C@@H](N)C(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is DVSHSYOPCFGZOH-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-10(2)12(16)14(19)21-9-15(8-20-3)13(18)11-4-6-17(15)7-5-11/h10-12H,4-9,16H2,1-3H3/t12-,15?/m0/s1.
What are the key properties of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 298.38 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 156824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).