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

C13H15NO3 — CID 642424

IUPACethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@H]1ON=C(c2ccccc2)[C@@H]1C
InChIInChI=1S/C13H15NO3/c1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3/t9-,12-/m0/s1
InChIKeyWRPYJGZBZXIZED-CABZTGNLSA-N
MW233.27 g/mol
LogP1.99
Rot. Bonds3

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

ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 642424) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID642424
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@H]1ON=C(c2ccccc2)[C@@H]1C
InChIInChI=1S/C13H15NO3/c1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3/t9-,12-/m0/s1
InChIKeyWRPYJGZBZXIZED-CABZTGNLSA-N
XLogP1.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Zenuzolac
CID 10798271
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2981857
3-(2-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CID 649545
3-Phenyl-4,5-dihydroisoxazole-5-carboxylic acid
CID 555517
(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116953
(S)-2-Ethoxy-3-(3-(4,5-dihydro-5-phenethylisoxazol-3-yl)phenyl)propanoic Acid
CID 25116956
Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
5-Methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3089571
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
(2R)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116728
(2R)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116957

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 642424) is ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)[C@H]1ON=C(c2ccccc2)[C@@H]1C.
What is the InChIKey of ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is WRPYJGZBZXIZED-CABZTGNLSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-16-13(15)12-9(2)11(14-17-12)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 642424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).