(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium

C16H24NO+ — CID 170933131

IUPAC(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC(C)C1=[N+](C(C)C)[C@H](C)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H24NO/c1-11(2)16-17(12(3)4)13(5)15(18-16)14-9-7-6-8-10-14/h6-13,15H,1-5H3/q+1/t13-,15-/m1/s1
InChIKeyQWFFWEFAFCOFDF-UKRRQHHQSA-N
MW246.37 g/mol
LogP3.62
Rot. Bonds3

About (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium

(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 170933131) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID170933131
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC(C)C1=[N+](C(C)C)[C@H](C)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H24NO/c1-11(2)16-17(12(3)4)13(5)15(18-16)14-9-7-6-8-10-14/h6-13,15H,1-5H3/q+1/t13-,15-/m1/s1
InChIKeyQWFFWEFAFCOFDF-UKRRQHHQSA-N
XLogP3.62
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium (CID 170933131) is (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium is CC(C)C1=[N+](C(C)C)[C@H](C)[C@H](c2ccccc2)O1.
What is the InChIKey of (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is QWFFWEFAFCOFDF-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H24NO/c1-11(2)16-17(12(3)4)13(5)15(18-16)14-9-7-6-8-10-14/h6-13,15H,1-5H3/q+1/t13-,15-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium?
(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 246.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 170933131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).