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

C14H16ClNO2 — CID 102510429

IUPAC2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@]2(C)O[C@H]2c2ccccc2Cl)=N1
InChIInChI=1S/C14H16ClNO2/c1-13(2)8-17-12(16-13)14(3)11(18-14)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3/t11-,14+/m0/s1
InChIKeyXLHIFVYYIZDEBJ-SMDDNHRTSA-N
MW265.74 g/mol
LogP3.38
Rot. Bonds2

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

2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 102510429) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID102510429
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@]2(C)O[C@H]2c2ccccc2Cl)=N1
InChIInChI=1S/C14H16ClNO2/c1-13(2)8-17-12(16-13)14(3)11(18-14)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3/t11-,14+/m0/s1
InChIKeyXLHIFVYYIZDEBJ-SMDDNHRTSA-N
XLogP3.38
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.38
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

2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
2-(2-Chlorophenyl)-4,5-dihydro-4,4-dimethyloxazole
CID 639977
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-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 12969918
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
4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 15892644
2-(2,6-dichlorophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 85756154
4,4-dimethyl-2-[(2S,3R)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 100931875
4,4-dimethyl-2-[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 100931876
4,4-dimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 101717469

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 102510429) is 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC([C@]2(C)O[C@H]2c2ccccc2Cl)=N1.
What is the InChIKey of 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is XLHIFVYYIZDEBJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-13(2)8-17-12(16-13)14(3)11(18-14)9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 265.74 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(2-chlorophenyl)-2-methyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 102510429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).