2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one

C13H15NO3 — CID 139059824

IUPAC2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C([C@@H](CO)c2ccccc2)OC1=O
InChIInChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyWXYQBYZAHBLRQP-JTQLQIEISA-N
MW233.27 g/mol
LogP1.50
Rot. Bonds3

About 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one

2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 139059824) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID139059824
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C([C@@H](CO)c2ccccc2)OC1=O
InChIInChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyWXYQBYZAHBLRQP-JTQLQIEISA-N
XLogP1.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Phenylethyl)-4,4(5H)-oxazoledimethanol
CID 1511173
5(4H)-Oxazolone, 4-methyl-2-(phenylmethyl)-
CID 12246765
4-Methyl-2-(4-phenylbenzyl)-2-oxazoline-4-methanol
CID 193256
methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11499619
(1S,2S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-phenylbut-3-en-1-ol
CID 11770706
(5R)-5-methyl-3-phenyl-5-propan-2-yl-2H-1,4-oxazin-6-one
CID 11817110
4,4-Dimethyl-2-(1-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 71405550
2-(2-Hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5(4H)-one
CID 71427696
2-[(3-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061140
2-[[2-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061182
2-[(2-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061184
2-[[4-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061224

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 139059824) is 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C([C@@H](CO)c2ccccc2)OC1=O.
What is the InChIKey of 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is WXYQBYZAHBLRQP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-hydroxy-1-phenylethyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 139059824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).