benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

C17H15NO3 — CID 134904314

IUPACbenzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C17H15NO3/c19-17(20-12-13-7-3-1-4-8-13)16-11-15(18-21-16)14-9-5-2-6-10-14/h1-10,16H,11-12H2/t16-/m0/s1
InChIKeyXRVGKGGISAXAAZ-INIZCTEOSA-N
MW281.31 g/mol
LogP2.92
Rot. Bonds4

About benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate

benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 134904314) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID134904314
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namebenzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C17H15NO3/c19-17(20-12-13-7-3-1-4-8-13)16-11-15(18-21-16)14-9-5-2-6-10-14/h1-10,16H,11-12H2/t16-/m0/s1
InChIKeyXRVGKGGISAXAAZ-INIZCTEOSA-N
XLogP2.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 134904314) is benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(OCc1ccccc1)[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is XRVGKGGISAXAAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17(20-12-13-7-3-1-4-8-13)16-11-15(18-21-16)14-9-5-2-6-10-14/h1-10,16H,11-12H2/t16-/m0/s1.
What are the key properties of benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 134904314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).