2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol

C22H25NO3 — CID 134998895

IUPAC2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol
SMILESCC1(C)COC([C@@]2(C(C)(C)O)OC2(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C22H25NO3/c1-19(2)15-25-18(23-19)22(20(3,4)24)21(26-22,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,24H,15H2,1-4H3/t22-/m0/s1
InChIKeyAQZVUDWMQSBEAT-QFIPXVFZSA-N
MW351.45 g/mol
LogP3.68
Rot. Bonds4

About 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol

2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol (PubChem CID 134998895) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol
PubChem CID134998895
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol
SMILESCC1(C)COC([C@@]2(C(C)(C)O)OC2(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C22H25NO3/c1-19(2)15-25-18(23-19)22(20(3,4)24)21(26-22,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,24H,15H2,1-4H3/t22-/m0/s1
InChIKeyAQZVUDWMQSBEAT-QFIPXVFZSA-N
XLogP3.68
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11322544
[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-phenylmethanol
CID 12856165
2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 12969918
[(2R,3R)-3-benzyl-2-methyl-3-phenyloxiran-2-yl]methanol
CID 13568875
2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15402864
2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15472098
[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-2-(4-methylphenyl)oxiran-2-yl]-trimethylsilane
CID 15536655
4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 15892644
4,4-dimethyl-2-[(2S,3R)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 100931875

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol?
The IUPAC name of 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol (CID 134998895) is 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol is CC1(C)COC([C@@]2(C(C)(C)O)OC2(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol?
The InChIKey is AQZVUDWMQSBEAT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-19(2)15-25-18(23-19)22(20(3,4)24)21(26-22,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,24H,15H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol?
2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol has a molecular weight of 351.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-diphenyloxiran-2-yl]propan-2-ol is sourced from PubChem (CID 134998895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).