[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate

C18H19NO4S — CID 15634536

IUPAC[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2N=C(c3ccccc3)O[C@@H]2C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-8-10-16(11-9-13)24(20,21)22-12-17-14(2)23-18(19-17)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-,17-/m1/s1
InChIKeyGOJBJDNOKQXAIQ-RHSMWYFYSA-N
MW345.42 g/mol
LogP2.93
Rot. Bonds5

About [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate

[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15634536) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID15634536
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2N=C(c3ccccc3)O[C@@H]2C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-8-10-16(11-9-13)24(20,21)22-12-17-14(2)23-18(19-17)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-,17-/m1/s1
InChIKeyGOJBJDNOKQXAIQ-RHSMWYFYSA-N
XLogP2.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (CID 15634536) is [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2N=C(c3ccccc3)O[C@@H]2C)cc1.
What is the InChIKey of [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GOJBJDNOKQXAIQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-8-10-16(11-9-13)24(20,21)22-12-17-14(2)23-18(19-17)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 345.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15634536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).