[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate

C14H17NO5S — CID 10757407

IUPAC[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
SMILESC=C[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C14H17NO5S/c1-3-12(16)13(20-21(2,17)18)11-9-19-14(15-11)10-7-5-4-6-8-10/h3-8,11-13,16H,1,9H2,2H3/t11-,12+,13+/m0/s1
InChIKeyTYPAMLGWTLRXSD-YNEHKIRRSA-N
MW311.36 g/mol
LogP0.72
Rot. Bonds6

About [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate

[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate (PubChem CID 10757407) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
PubChem CID10757407
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
SMILESC=C[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C14H17NO5S/c1-3-12(16)13(20-21(2,17)18)11-9-19-14(15-11)10-7-5-4-6-8-10/h3-8,11-13,16H,1,9H2,2H3/t11-,12+,13+/m0/s1
InChIKeyTYPAMLGWTLRXSD-YNEHKIRRSA-N
XLogP0.72
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
CID 10622819
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
[(S)-phenyl-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] 2-methylpropanoate
CID 10892654
(4S)-4-ethenyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 164674345
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
(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
methyl (E)-3-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]prop-2-enoate
CID 10561491
chromium;bis(2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenol);prop-1-ene
CID 135490448
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate?
The IUPAC name of [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate (CID 10757407) is [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate?
The canonical SMILES for [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate is C=C[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate?
The InChIKey is TYPAMLGWTLRXSD-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-12(16)13(20-21(2,17)18)11-9-19-14(15-11)10-7-5-4-6-8-10/h3-8,11-13,16H,1,9H2,2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate?
[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate has a molecular weight of 311.36 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate is sourced from PubChem (CID 10757407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).