(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole

C15H26N3O+ — CID 102385799

IUPAC(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1=N[C@H](C[n+]2ccn(C(C)(C)C)c2)CO1
InChIInChI=1S/C15H26N3O/c1-14(2,3)13-16-12(10-19-13)9-17-7-8-18(11-17)15(4,5)6/h7-8,11-12H,9-10H2,1-6H3/q+1/t12-/m1/s1
InChIKeyYSHDEQHPWDMPIF-GFCCVEGCSA-N
MW264.39 g/mol
LogP2.37
Rot. Bonds2

About (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole

(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 102385799) has the molecular formula C15H26N3O+ and a molecular weight of 264.39 g/mol. Its IUPAC name is (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole
PubChem CID102385799
Molecular FormulaC15H26N3O+
Molecular Weight264.39 g/mol
Exact Mass264.21
IUPAC Name(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1=N[C@H](C[n+]2ccn(C(C)(C)C)c2)CO1
InChIInChI=1S/C15H26N3O/c1-14(2,3)13-16-12(10-19-13)9-17-7-8-18(11-17)15(4,5)6/h7-8,11-12H,9-10H2,1-6H3/q+1/t12-/m1/s1
InChIKeyYSHDEQHPWDMPIF-GFCCVEGCSA-N
XLogP2.37
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.37
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 (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole (CID 102385799) is (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole is CC(C)(C)C1=N[C@H](C[n+]2ccn(C(C)(C)C)c2)CO1.
What is the InChIKey of (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is YSHDEQHPWDMPIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26N3O/c1-14(2,3)13-16-12(10-19-13)9-17-7-8-18(11-17)15(4,5)6/h7-8,11-12H,9-10H2,1-6H3/q+1/t12-/m1/s1.
What are the key properties of (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole?
(4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 264.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-tert-butyl-4-[(3-tert-butylimidazol-1-ium-1-yl)methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102385799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).