4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one

C13H14N2O3 — CID 97210991

IUPAC4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1C[C@@H]1CCOC1
InChIInChI=1S/C13H14N2O3/c16-13-15(8-10-6-7-17-9-10)12(14-18-13)11-4-2-1-3-5-11/h1-5,10H,6-9H2/t10-/m0/s1
InChIKeySGMVGFJMCKBMQN-JTQLQIEISA-N
MW246.27 g/mol
LogP1.54
Rot. Bonds3

About 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 97210991) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID97210991
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1C[C@@H]1CCOC1
InChIInChI=1S/C13H14N2O3/c16-13-15(8-10-6-7-17-9-10)12(14-18-13)11-4-2-1-3-5-11/h1-5,10H,6-9H2/t10-/m0/s1
InChIKeySGMVGFJMCKBMQN-JTQLQIEISA-N
XLogP1.54
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 97210991) is 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1C[C@@H]1CCOC1.
What is the InChIKey of 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is SGMVGFJMCKBMQN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O3/c16-13-15(8-10-6-7-17-9-10)12(14-18-13)11-4-2-1-3-5-11/h1-5,10H,6-9H2/t10-/m0/s1.
What are the key properties of 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 246.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-oxolan-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 97210991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).