carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

C11H19NO8 — CID 54737268

IUPACcarboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
SMILESC[N+](C)(C)CC(=O)O.O=C1OC([C@@H](O)CO)C(O)=C1[O-]
InChIInChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5?;/m0./s1
InChIKeyGFEOHZQDQDLTSZ-HXPAKLQESA-N
MW293.27 g/mol
LogP-2.83
Rot. Bonds4

About carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate

carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate (PubChem CID 54737268) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
PubChem CID54737268
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Namecarboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate
SMILESC[N+](C)(C)CC(=O)O.O=C1OC([C@@H](O)CO)C(O)=C1[O-]
InChIInChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5?;/m0./s1
InChIKeyGFEOHZQDQDLTSZ-HXPAKLQESA-N
XLogP-2.83
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate?
The IUPAC name of carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate (CID 54737268) is carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate?
The canonical SMILES for carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate is C[N+](C)(C)CC(=O)O.O=C1OC([C@@H](O)CO)C(O)=C1[O-].
What is the InChIKey of carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate?
The InChIKey is GFEOHZQDQDLTSZ-HXPAKLQESA-N. The full InChI is InChI=1S/C6H8O6.C5H11NO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5(7)8/h2,5,7-10H,1H2;4H2,1-3H3/t2-,5?;/m0./s1.
What are the key properties of carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate?
carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate has a molecular weight of 293.27 g/mol, XLogP of -2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate is sourced from PubChem (CID 54737268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).