3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid

C13H20N2O5 — CID 66371282

IUPAC3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H20N2O5/c1-13(11(16)17)7-19-6-10(13)14-12(18)15-4-8-2-3-9(5-15)20-8/h8-10H,2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyWNFYFIWZVJPAFG-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.05
Rot. Bonds2

About 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid

3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid (PubChem CID 66371282) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid
PubChem CID66371282
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H20N2O5/c1-13(11(16)17)7-19-6-10(13)14-12(18)15-4-8-2-3-9(5-15)20-8/h8-10H,2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyWNFYFIWZVJPAFG-UHFFFAOYSA-N
XLogP0.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid (CID 66371282) is 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid?
The InChIKey is WNFYFIWZVJPAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-13(11(16)17)7-19-6-10(13)14-12(18)15-4-8-2-3-9(5-15)20-8/h8-10H,2-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid?
3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).