dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate

C12H17NO6 — CID 2755191

IUPACdimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CC12C=CC(CC(=O)C1)O2.O=C([O-])C(=O)O
InChIInChI=1S/C10H15NO2.C2H2O4/c1-11(2)7-10-4-3-9(13-10)5-8(12)6-10;3-1(4)2(5)6/h3-4,9H,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIPRGIFATLVRBED-UHFFFAOYSA-N
MW271.27 g/mol
LogP-2.99
Rot. Bonds2

About dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate

dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 2755191) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namedimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID2755191
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namedimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CC12C=CC(CC(=O)C1)O2.O=C([O-])C(=O)O
InChIInChI=1S/C10H15NO2.C2H2O4/c1-11(2)7-10-4-3-9(13-10)5-8(12)6-10;3-1(4)2(5)6/h3-4,9H,5-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIPRGIFATLVRBED-UHFFFAOYSA-N
XLogP-2.99
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-2.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate (CID 2755191) is dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate is C[NH+](C)CC12C=CC(CC(=O)C1)O2.O=C([O-])C(=O)O.
What is the InChIKey of dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is IPRGIFATLVRBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C2H2O4/c1-11(2)7-10-4-3-9(13-10)5-8(12)6-10;3-1(4)2(5)6/h3-4,9H,5-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate?
dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 271.27 g/mol, XLogP of -2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 2755191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).