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

C14H17NO2 — CID 15892644

IUPAC4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
SMILESCc1ccc([C@H]2O[C@@H]2C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C14H17NO2/c1-9-4-6-10(7-5-9)11-12(17-11)13-15-14(2,3)8-16-13/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyCFLCQHUAVQHWEO-NEPJUHHUSA-N
MW231.30 g/mol
LogP2.64
Rot. Bonds2

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

4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole (PubChem CID 15892644) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
PubChem CID15892644
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
SMILESCc1ccc([C@H]2O[C@@H]2C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C14H17NO2/c1-9-4-6-10(7-5-9)11-12(17-11)13-15-14(2,3)8-16-13/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyCFLCQHUAVQHWEO-NEPJUHHUSA-N
XLogP2.64
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.64
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

4,4-dimethyl-2-(4-methylphenyl)-5H-1,3-oxazole
CID 3694980
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
2-(4-tert-butylphenyl)-4,4-dimethyl-5H-1,3-oxazole chloride
CID 45108880
(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
(4S,5S)-2-ethyl-4-methoxymethyl-5-phenyl-2-oxazoline
CID 10932944
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
2-(4-ethenylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 18681406

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole (CID 15892644) is 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole is Cc1ccc([C@H]2O[C@@H]2C2=NC(C)(C)CO2)cc1.
What is the InChIKey of 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole?
The InChIKey is CFLCQHUAVQHWEO-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-4-6-10(7-5-9)11-12(17-11)13-15-14(2,3)8-16-13/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole has a molecular weight of 231.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 15892644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).