methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

C12H13NO4 — CID 15852714

IUPACmethyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C12H13NO4/c1-16-12(15)10-9(7-14)11(17-13-10)8-5-3-2-4-6-8/h2-6,9,11,14H,7H2,1H3/t9-,11+/m1/s1
InChIKeyOVMYIGHVFGZJPB-KOLCDFICSA-N
MW235.24 g/mol
LogP0.90
Rot. Bonds3

About methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 15852714) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID15852714
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](c2ccccc2)[C@@H]1CO
InChIInChI=1S/C12H13NO4/c1-16-12(15)10-9(7-14)11(17-13-10)8-5-3-2-4-6-8/h2-6,9,11,14H,7H2,1H3/t9-,11+/m1/s1
InChIKeyOVMYIGHVFGZJPB-KOLCDFICSA-N
XLogP0.90
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 15852714) is methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate is COC(=O)C1=NO[C@@H](c2ccccc2)[C@@H]1CO.
What is the InChIKey of methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is OVMYIGHVFGZJPB-KOLCDFICSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-12(15)10-9(7-14)11(17-13-10)8-5-3-2-4-6-8/h2-6,9,11,14H,7H2,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 15852714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).