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

C14H19NO5S — CID 152893134

IUPAC[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
SMILESCC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C14H19NO5S/c1-3-12(20-21(2,17)18)13(16)11-9-19-14(15-11)10-7-5-4-6-8-10/h4-8,11-13,16H,3,9H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyUDVDJPALLDRVRG-XQQFMLRXSA-N
MW313.38 g/mol
LogP0.95
Rot. Bonds6

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

[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate (PubChem CID 152893134) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
PubChem CID152893134
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
SMILESCC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C14H19NO5S/c1-3-12(20-21(2,17)18)13(16)11-9-19-14(15-11)10-7-5-4-6-8-10/h4-8,11-13,16H,3,9H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyUDVDJPALLDRVRG-XQQFMLRXSA-N
XLogP0.95
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-2-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-enyl] methanesulfonate
CID 10757407
[(R)-[(2R,3R)-3-(iodomethyl)oxiran-2-yl]-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl] methanesulfonate
CID 10622819
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
[(1S)-3-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propyl] acetate
CID 10491782
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
[(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
(3R)-10-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-ol
CID 69302465
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
[(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane
CID 10875688

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate?
The IUPAC name of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate (CID 152893134) is [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate.
What is the SMILES notation for [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate?
The canonical SMILES for [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate is CC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate?
The InChIKey is UDVDJPALLDRVRG-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-12(20-21(2,17)18)13(16)11-9-19-14(15-11)10-7-5-4-6-8-10/h4-8,11-13,16H,3,9H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate?
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate has a molecular weight of 313.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate is sourced from PubChem (CID 152893134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).