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

C11H11NO4 — CID 10987810

IUPACmethyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1ON=C(c2ccccc2)[C@H]1O
InChIInChI=1S/C11H11NO4/c1-15-11(14)10-9(13)8(12-16-10)7-5-3-2-4-6-7/h2-6,9-10,13H,1H3/t9-,10-/m1/s1
InChIKeyUAIVUQOXFGLQTM-NXEZZACHSA-N
MW221.21 g/mol
LogP0.32
Rot. Bonds2

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

methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 10987810) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID10987810
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)[C@@H]1ON=C(c2ccccc2)[C@H]1O
InChIInChI=1S/C11H11NO4/c1-15-11(14)10-9(13)8(12-16-10)7-5-3-2-4-6-7/h2-6,9-10,13H,1H3/t9-,10-/m1/s1
InChIKeyUAIVUQOXFGLQTM-NXEZZACHSA-N
XLogP0.32
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-Methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3089571
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
3-(3-Fluorophenyl)-4,5-dihydro-5-isoxazolecarboxylic acid
CID 19863021
3-Benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 102568581

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 10987810) is methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)[C@@H]1ON=C(c2ccccc2)[C@H]1O.
What is the InChIKey of methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is UAIVUQOXFGLQTM-NXEZZACHSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-11(14)10-9(13)8(12-16-10)7-5-3-2-4-6-7/h2-6,9-10,13H,1H3/t9-,10-/m1/s1.
What are the key properties of methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 10987810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).