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

C14H17NO2 — CID 134998902

IUPAC2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)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-/m0/s1/i12D
InChIKeyCFLCQHUAVQHWEO-ULFKJXFESA-N
MW232.30 g/mol
LogP2.64
Rot. Bonds2

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

2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 134998902) has the molecular formula C14H17NO2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID134998902
Molecular FormulaC14H17NO2
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)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-/m0/s1/i12D
InChIKeyCFLCQHUAVQHWEO-ULFKJXFESA-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 ≤ 500232.30
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
(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
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 134998902) is 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is [2H][C@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1.
What is the InChIKey of 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is CFLCQHUAVQHWEO-ULFKJXFESA-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-/m0/s1/i12D.
What are the key properties of 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 232.30 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 2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 134998902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).