[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate

C14H16INO5S — CID 10622819

IUPAC[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]([C@@H]1O[C@H]1CI)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C14H16INO5S/c1-22(17,18)21-12(13-11(7-15)20-13)10-8-19-14(16-10)9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11-,12+,13+/m0/s1
InChIKeyIXWXBFLSDOSEOH-WUHRBBMRSA-N
MW437.26 g/mol
LogP1.38
Rot. Bonds6

About [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate

[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate (PubChem CID 10622819) has the molecular formula C14H16INO5S and a molecular weight of 437.26 g/mol. Its IUPAC name is [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate.

Molecular Properties

Compound Name[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
PubChem CID10622819
Molecular FormulaC14H16INO5S
Molecular Weight437.26 g/mol
Exact Mass436.98
IUPAC Name[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]([C@@H]1O[C@H]1CI)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C14H16INO5S/c1-22(17,18)21-12(13-11(7-15)20-13)10-8-19-14(16-10)9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11-,12+,13+/m0/s1
InChIKeyIXWXBFLSDOSEOH-WUHRBBMRSA-N
XLogP1.38
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
CID 152893134
[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
CID 10757407
[(1S)-3-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
CID 10491782
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
[(1R)-3-(4-methylphenyl)sulfonyloxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
CID 10645623
[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
CID 10892654
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
(4S)-2-phenyl-4-(2-phenylselanylethyl)-4,5-dihydro-1,3-oxazole
CID 11681470
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate?
The IUPAC name of [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate (CID 10622819) is [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate.
What is the SMILES notation for [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate?
The canonical SMILES for [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate is CS(=O)(=O)O[C@@H]([C@@H]1O[C@H]1CI)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate?
The InChIKey is IXWXBFLSDOSEOH-WUHRBBMRSA-N. The full InChI is InChI=1S/C14H16INO5S/c1-22(17,18)21-12(13-11(7-15)20-13)10-8-19-14(16-10)9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10-,11-,12+,13+/m0/s1.
What are the key properties of [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate?
[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate has a molecular weight of 437.26 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate is sourced from PubChem (CID 10622819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).