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

C13H14INO4 — CID 162671308

IUPACethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2cc(I)ccc2O)O[C@@H]1C
InChIInChI=1S/C13H14INO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1
InChIKeyBHYHHZQEEPHZGB-RDDDGLTNSA-N
MW375.16 g/mol
LogP2.09
Rot. Bonds3

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

ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 162671308) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID162671308
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Nameethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(c2cc(I)ccc2O)O[C@@H]1C
InChIInChI=1S/C13H14INO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1
InChIKeyBHYHHZQEEPHZGB-RDDDGLTNSA-N
XLogP2.09
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

ethyl (2R)-5-iodo-2H-indole-2-carboxylate
CID 126421966
ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate
CID 170924027
4-iodo-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CID 136885967
(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 136959449
ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934628
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886108
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886124
(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 90338367
ethyl 5-(4-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762859
ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
CID 123874782
ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934705

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 162671308) is ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is CCOC(=O)[C@@H]1N=C(c2cc(I)ccc2O)O[C@@H]1C.
What is the InChIKey of ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is BHYHHZQEEPHZGB-RDDDGLTNSA-N. The full InChI is InChI=1S/C13H14INO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1.
What are the key properties of ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 375.16 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-2-(2-hydroxy-5-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 162671308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).