(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C20H21NO2 — CID 101117326

IUPAC(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@H]2OC2(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C20H21NO2/c1-14(2)17-13-22-19(21-17)18-20(23-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyXLHULWGLELEYFU-QZTJIDSGSA-N
MW307.39 g/mol
LogP3.78
Rot. Bonds4

About (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 101117326) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID101117326
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC([C@H]2OC2(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C20H21NO2/c1-14(2)17-13-22-19(21-17)18-20(23-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyXLHULWGLELEYFU-QZTJIDSGSA-N
XLogP3.78
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-propan-2-yl-2-[(15S,16S)-16-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-4,5-dihydro-1,3-oxazole
CID 102113883
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
2-[(2S)-3,3-diphenyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102371178
(4S)-2-[phenyl-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 102082599
[(2R,3R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1,4-dioxan-2-yl]-diphenylmethanol
CID 101363491
(2R)-2-chloro-1,1-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)ethanolate
CID 101040563
diphenyl-[(1S)-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)cyclopentyl]phosphane
CID 121477935
4-propan-2-yl-2-[2-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 123940471
2-[1,3-diphenyl-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 72772752
(4S)-2-[3-phenyl-1-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 102579629
dichloropalladium;bis(diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]phosphanium)
CID 135024140
(4S)-2-bromo-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 101459148

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 101117326) is (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC([C@H]2OC2(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is XLHULWGLELEYFU-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(2)17-13-22-19(21-17)18-20(23-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 307.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S)-3,3-diphenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101117326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).