methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate

C12H11NO5 — CID 15339366

IUPACmethyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1ON=C(C(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C12H11NO5/c1-17-12(16)11-10(15)8(13-18-11)9(14)7-5-3-2-4-6-7/h2-6,10-11,15H,1H3/t10-,11-/m1/s1
InChIKeyYXLPBETXNFVJHI-GHMZBOCLSA-N
MW249.22 g/mol
LogP0.16
Rot. Bonds3

About methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 15339366) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID15339366
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1ON=C(C(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C12H11NO5/c1-17-12(16)11-10(15)8(13-18-11)9(14)7-5-3-2-4-6-7/h2-6,10-11,15H,1H3/t10-,11-/m1/s1
InChIKeyYXLPBETXNFVJHI-GHMZBOCLSA-N
XLogP0.16
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 15339366) is methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)[C@@H]1ON=C(C(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is YXLPBETXNFVJHI-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H11NO5/c1-17-12(16)11-10(15)8(13-18-11)9(14)7-5-3-2-4-6-7/h2-6,10-11,15H,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-3-benzoyl-4-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 15339366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).