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

C12H13NO4 — CID 15395158

IUPACmethyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C12H13NO4/c1-16-12(15)11-10(9(7-14)17-13-11)8-5-3-2-4-6-8/h2-6,9-10,14H,7H2,1H3/t9-,10-/m0/s1
InChIKeyCOCDCSLFAKRSGC-UWVGGRQHSA-N
MW235.24 g/mol
LogP0.69
Rot. Bonds3

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

methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 15395158) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID15395158
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C12H13NO4/c1-16-12(15)11-10(9(7-14)17-13-11)8-5-3-2-4-6-8/h2-6,9-10,14H,7H2,1H3/t9-,10-/m0/s1
InChIKeyCOCDCSLFAKRSGC-UWVGGRQHSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 25248671
Ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 164681499
Dimethyl 4-(4-fluorophenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3,5-dicarboxylate
CID 435853
5-(4-Fluoro-benzyl)-4,5-dihydro-isoxazole-3-carboxylic acid ethyl ester
CID 57429669
methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10987810
methyl (4S,5R)-4-(hydroxymethyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 15852714
ethyl 4-hydroxy-5-methyl-2-oxido-5-phenyl-4H-1,2-oxazol-2-ium-3-carboxylate
CID 85382057
ethyl 2-(5,5-diacetyl-4-phenyl-4H-1,2-oxazol-3-yl)-2-hydroxyacetate
CID 123416880
ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate
CID 134854788
Ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 134905535
(2E)-2-methoxyimino-3-phenylbutanoic acid
CID 134988351
methyl (4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 135026126

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 15395158) is methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate is COC(=O)C1=NO[C@@H](CO)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is COCDCSLFAKRSGC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-12(15)11-10(9(7-14)17-13-11)8-5-3-2-4-6-8/h2-6,9-10,14H,7H2,1H3/t9-,10-/m0/s1.
What are the key properties of methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate?
methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-(hydroxymethyl)-4-phenyl-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 15395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).