2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C16H21NO2 — CID 134998900

IUPAC2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@@]2(Cc3ccccc3)OC2(C)C)=N1
InChIInChI=1S/C16H21NO2/c1-14(2)11-18-13(17-14)16(15(3,4)19-16)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/t16-/m1/s1
InChIKeyHWBBFCJNCXCXNH-MRXNPFEDSA-N
MW259.35 g/mol
LogP2.98
Rot. Bonds3

About 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 134998900) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID134998900
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@@]2(Cc3ccccc3)OC2(C)C)=N1
InChIInChI=1S/C16H21NO2/c1-14(2)11-18-13(17-14)16(15(3,4)19-16)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/t16-/m1/s1
InChIKeyHWBBFCJNCXCXNH-MRXNPFEDSA-N
XLogP2.98
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.98
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-phenylmethyl-2-oxazoline
CID 98710
2-(2-methoxy-1-methyl-4-methylene-1-naphthyl)-4,4-dimethyl-5H-oxazole
CID 455266
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
4,4-dimethyl-2-(2-phenylpropan-2-yl)-5H-1,3-oxazole
CID 86092669
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
4,4-dimethyl-2-(1-phenylcyclopentyl)-5H-1,3-oxazole
CID 11543264
(1S,2S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbut-3-en-1-ol
CID 11770706
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 134998900) is 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC([C@@]2(Cc3ccccc3)OC2(C)C)=N1.
What is the InChIKey of 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is HWBBFCJNCXCXNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO2/c1-14(2)11-18-13(17-14)16(15(3,4)19-16)10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 259.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-benzyl-3,3-dimethyloxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 134998900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).