dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C12H22N2O4 — CID 47012638

IUPACdimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)C1C2CCC(O2)C1C(=O)[O-].C[NH2+]C
InChIInChI=1S/C10H15NO4.C2H7N/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14;1-3-2/h5-8H,3-4H2,1-2H3,(H,13,14);3H,1-2H3
InChIKeyBOXBMWGMVYRKLG-UHFFFAOYSA-N
MW258.32 g/mol
LogP-2.57
Rot. Bonds2

About dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 47012638) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namedimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID47012638
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namedimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)C1C2CCC(O2)C1C(=O)[O-].C[NH2+]C
InChIInChI=1S/C10H15NO4.C2H7N/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14;1-3-2/h5-8H,3-4H2,1-2H3,(H,13,14);3H,1-2H3
InChIKeyBOXBMWGMVYRKLG-UHFFFAOYSA-N
XLogP-2.57
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 47012638) is dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CN(C)C(=O)C1C2CCC(O2)C1C(=O)[O-].C[NH2+]C.
What is the InChIKey of dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BOXBMWGMVYRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4.C2H7N/c1-11(2)9(12)7-5-3-4-6(15-5)8(7)10(13)14;1-3-2/h5-8H,3-4H2,1-2H3,(H,13,14);3H,1-2H3.
What are the key properties of dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of -2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 47012638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).