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

C14H17NO2 — CID 102378790

IUPAC4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole
SMILESCC1(C)COC([C@@]2(C)O[C@@H]2c2ccccc2)=N1
InChIInChI=1S/C14H17NO2/c1-13(2)9-16-12(15-13)14(3)11(17-14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14+/m1/s1
InChIKeyVSCSIBVBFFHOGG-RISCZKNCSA-N
MW231.29 g/mol
LogP2.72
Rot. Bonds2

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

4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole (PubChem CID 102378790) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole
PubChem CID102378790
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole
SMILESCC1(C)COC([C@@]2(C)O[C@@H]2c2ccccc2)=N1
InChIInChI=1S/C14H17NO2/c1-13(2)9-16-12(15-13)14(3)11(17-14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14+/m1/s1
InChIKeyVSCSIBVBFFHOGG-RISCZKNCSA-N
XLogP2.72
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.72
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-phenyl-2-oxazoline
CID 289239
2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
(4S)-4-propan-2-yl-2-[(2R)-3,3,4,4-tetramethyl-2-phenyloxetan-2-yl]-4,5-dihydro-1,3-oxazole
CID 134927603
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-(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
Methyl 2-(methoxymethyl)-3-phenyloxirane-2-carboximidate
CID 12237905
2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 12969918
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(prop-2-enoxymethyl)-4,5-dihydro-1,3-oxazole
CID 13397309
(4S,5S)-2-[[(E)-but-2-enoxy]methyl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 13397311

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole (CID 102378790) is 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole is CC1(C)COC([C@@]2(C)O[C@@H]2c2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole?
The InChIKey is VSCSIBVBFFHOGG-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(2)9-16-12(15-13)14(3)11(17-14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of 4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole has a molecular weight of 231.29 g/mol, XLogP of 2.72, 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)-2-methyl-3-phenyloxiran-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 102378790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).