4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole

C17H21NO2 — CID 10659732

IUPAC4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole
SMILESC=CC[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H21NO2/c1-5-10-17(15-18-16(3,4)11-19-15)14(20-17)13-8-6-12(2)7-9-13/h5-9,14H,1,10-11H2,2-4H3/t14-,17+/m0/s1
InChIKeySNCDAXBWPVVACE-WMLDXEAASA-N
MW271.36 g/mol
LogP3.59
Rot. Bonds4

About 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole

4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole (PubChem CID 10659732) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole
PubChem CID10659732
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole
SMILESC=CC[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H21NO2/c1-5-10-17(15-18-16(3,4)11-19-15)14(20-17)13-8-6-12(2)7-9-13/h5-9,14H,1,10-11H2,2-4H3/t14-,17+/m0/s1
InChIKeySNCDAXBWPVVACE-WMLDXEAASA-N
XLogP3.59
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Decylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519401
2-(4-Heptylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519398
2-(4-Octylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519399
2-(4-Nonylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519400
trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium
CID 134919510
(4S,5S)-2-[(2S)-3,3-bis(4-methylphenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101717471
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-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20625405
2-(4-Ethyl-2-fluorophenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 45095421
2-(2-fluoro-4-pent-3-enylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 73690190
2-(4-(Tert-butyl)phenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 320072

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole (CID 10659732) is 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole is C=CC[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1.
What is the InChIKey of 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole?
The InChIKey is SNCDAXBWPVVACE-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-10-17(15-18-16(3,4)11-19-15)14(20-17)13-8-6-12(2)7-9-13/h5-9,14H,1,10-11H2,2-4H3/t14-,17+/m0/s1.
What are the key properties of 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole has a molecular weight of 271.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 10659732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).