(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole

C21H25NO — CID 11426795

IUPAC(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C1=N[C@@H](C(C)(C)C)CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO/c1-20(2,3)18-15-23-19(22-18)21(4,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,15H2,1-4H3/t18-/m1/s1
InChIKeyJPSYKTOHINGAGP-GOSISDBHSA-N
MW307.44 g/mol
LogP4.84
Rot. Bonds3

About (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 11426795) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole
PubChem CID11426795
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C1=N[C@@H](C(C)(C)C)CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO/c1-20(2,3)18-15-23-19(22-18)21(4,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,15H2,1-4H3/t18-/m1/s1
InChIKeyJPSYKTOHINGAGP-GOSISDBHSA-N
XLogP4.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
CID 676388
Ph-box, (R,R)-
CID 676390
2-Trityl-4,5-dihydrooxazole
CID 24799664
(Dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide
CID 2723589
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
2-Benzyl-4,5-dihydro-1,3-oxazole
CID 299603
2,2'-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)
CID 3957686
Ammonium, diisopropyl(2-(2,2-diphenylethoxy)ethyl)methyl-, iodide
CID 59501
Triethylamine, 2''-(2,2-diphenylethoxy)-1,1'-dimethyl-, hydrochloride
CID 24847330
Dimethyl (tetrahydro-3,3-diphenyl-2-furylidene) ammonium
CID 2723590
2-(2-methoxy-1-methyl-4-methylene-1-naphthyl)-4,4-dimethyl-5H-oxazole
CID 455266

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole (CID 11426795) is (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole is CC(C1=N[C@@H](C(C)(C)C)CO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is JPSYKTOHINGAGP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO/c1-20(2,3)18-15-23-19(22-18)21(4,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,15H2,1-4H3/t18-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 307.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11426795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).