(4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)

C13H26IrNO2 — CID 59664161

IUPAC(4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)
SMILES[CH2-]OC(C)(C)C1=N[C@@H](C(C)(C)C)CO1.[CH3-].[CH3-].[Ir+3]
InChIInChI=1S/C11H20NO2.2CH3.Ir/c1-10(2,3)8-7-14-9(12-8)11(4,5)13-6;;;/h8H,6-7H2,1-5H3;2*1H3;/q3*-1;+3/t8-;;;/m1.../s1
InChIKeyWRDZEEVUIJZROQ-VFIYQRISSA-N
MW420.57 g/mol
LogP3.31
Rot. Bonds2

About (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)

(4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+) (PubChem CID 59664161) has the molecular formula C13H26IrNO2 and a molecular weight of 420.57 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+).

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)
PubChem CID59664161
Molecular FormulaC13H26IrNO2
Molecular Weight420.57 g/mol
Exact Mass421.16
IUPAC Name(4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)
SMILES[CH2-]OC(C)(C)C1=N[C@@H](C(C)(C)C)CO1.[CH3-].[CH3-].[Ir+3]
InChIInChI=1S/C11H20NO2.2CH3.Ir/c1-10(2,3)8-7-14-9(12-8)11(4,5)13-6;;;/h8H,6-7H2,1-5H3;2*1H3;/q3*-1;+3/t8-;;;/m1.../s1
InChIKeyWRDZEEVUIJZROQ-VFIYQRISSA-N
XLogP3.31
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)?
The IUPAC name of (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+) (CID 59664161) is (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+).
What is the SMILES notation for (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)?
The canonical SMILES for (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+) is [CH2-]OC(C)(C)C1=N[C@@H](C(C)(C)C)CO1.[CH3-].[CH3-].[Ir+3].
What is the InChIKey of (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)?
The InChIKey is WRDZEEVUIJZROQ-VFIYQRISSA-N. The full InChI is InChI=1S/C11H20NO2.2CH3.Ir/c1-10(2,3)8-7-14-9(12-8)11(4,5)13-6;;;/h8H,6-7H2,1-5H3;2*1H3;/q3*-1;+3/t8-;;;/m1.../s1.
What are the key properties of (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+)?
(4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+) has a molecular weight of 420.57 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-(2-methanidyloxypropan-2-yl)-4,5-dihydro-1,3-oxazole;carbanide;iridium(3+) is sourced from PubChem (CID 59664161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).