[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H34N2O6 — CID 156824478

IUPAC[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOCC1(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C20H34N2O6/c1-13(2)15(21-18(25)28-19(3,4)5)17(24)27-12-20(11-26-6)16(23)14-7-9-22(20)10-8-14/h13-15H,7-12H2,1-6H3,(H,21,25)/t15-,20?/m0/s1
InChIKeyXMHREMXAIYDHGJ-OOJLDXBWSA-N
MW398.50 g/mol
LogP1.76
Rot. Bonds7

About [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 156824478) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID156824478
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOCC1(COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C20H34N2O6/c1-13(2)15(21-18(25)28-19(3,4)5)17(24)27-12-20(11-26-6)16(23)14-7-9-22(20)10-8-14/h13-15H,7-12H2,1-6H3,(H,21,25)/t15-,20?/m0/s1
InChIKeyXMHREMXAIYDHGJ-OOJLDXBWSA-N
XLogP1.76
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [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) is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COCC1(COC(=O)[C@@H](NC(=O)OC(C)(C)C)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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XMHREMXAIYDHGJ-OOJLDXBWSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-13(2)15(21-18(25)28-19(3,4)5)17(24)27-12-20(11-26-6)16(23)14-7-9-22(20)10-8-14/h13-15H,7-12H2,1-6H3,(H,21,25)/t15-,20?/m0/s1.
What are the key properties of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 398.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 156824478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).