(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate

C10H10NO2- — CID 59120881

IUPAC(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate
SMILESC[C@H]1N=C([O-])O[C@H]1c1ccccc1
InChIInChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/p-1/t7-,9-/m1/s1
InChIKeyPPIBJOQGAJBQDF-VXNVDRBHSA-M
MW176.19 g/mol
LogP0.86
Rot. Bonds1

About (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate

(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate (PubChem CID 59120881) has the molecular formula C10H10NO2- and a molecular weight of 176.19 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate
PubChem CID59120881
Molecular FormulaC10H10NO2-
Molecular Weight176.19 g/mol
Exact Mass176.07
IUPAC Name(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate
SMILESC[C@H]1N=C([O-])O[C@H]1c1ccccc1
InChIInChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/p-1/t7-,9-/m1/s1
InChIKeyPPIBJOQGAJBQDF-VXNVDRBHSA-M
XLogP0.86
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate?
The IUPAC name of (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate (CID 59120881) is (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate.
What is the SMILES notation for (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate?
The canonical SMILES for (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate is C[C@H]1N=C([O-])O[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate?
The InChIKey is PPIBJOQGAJBQDF-VXNVDRBHSA-M. The full InChI is InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/p-1/t7-,9-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate?
(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate has a molecular weight of 176.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-olate is sourced from PubChem (CID 59120881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).