(2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one

C7H11NO3 — CID 11008179

IUPAC(2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1=[N+]([O-])[C@@H](C)[C@@H](C)OC1=O
InChIInChI=1S/C7H11NO3/c1-4-6(3)11-7(9)5(2)8(4)10/h4,6H,1-3H3/t4-,6+/m0/s1
InChIKeyQKOPLLMRUJZUKQ-UJURSFKZSA-N
MW157.17 g/mol
LogP0.29
Rot. Bonds

About (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one

(2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one (PubChem CID 11008179) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one.

Molecular Properties

Compound Name(2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
PubChem CID11008179
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1=[N+]([O-])[C@@H](C)[C@@H](C)OC1=O
InChIInChI=1S/C7H11NO3/c1-4-6(3)11-7(9)5(2)8(4)10/h4,6H,1-3H3/t4-,6+/m0/s1
InChIKeyQKOPLLMRUJZUKQ-UJURSFKZSA-N
XLogP0.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The IUPAC name of (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one (CID 11008179) is (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one.
What is the SMILES notation for (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The canonical SMILES for (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one is CC1=[N+]([O-])[C@@H](C)[C@@H](C)OC1=O.
What is the InChIKey of (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The InChIKey is QKOPLLMRUJZUKQ-UJURSFKZSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-6(3)11-7(9)5(2)8(4)10/h4,6H,1-3H3/t4-,6+/m0/s1.
What are the key properties of (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
(2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one has a molecular weight of 157.17 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one is sourced from PubChem (CID 11008179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).