[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate

C16H21NO5S — CID 58899540

IUPAC[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CO)C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C16H21NO5S/c1-12-2-4-14(5-3-12)23(20,21)22-11-16(10-18)15(19)13-6-8-17(16)9-7-13/h2-5,13,18H,6-11H2,1H3
InChIKeyXTTCJYAFWUKXIJ-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.73
Rot. Bonds5

About [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate

[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58899540) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID58899540
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CO)C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C16H21NO5S/c1-12-2-4-14(5-3-12)23(20,21)22-11-16(10-18)15(19)13-6-8-17(16)9-7-13/h2-5,13,18H,6-11H2,1H3
InChIKeyXTTCJYAFWUKXIJ-UHFFFAOYSA-N
XLogP0.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate (CID 58899540) is [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(CO)C(=O)C3CCN2CC3)cc1.
What is the InChIKey of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XTTCJYAFWUKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-12-2-4-14(5-3-12)23(20,21)22-11-16(10-18)15(19)13-6-8-17(16)9-7-13/h2-5,13,18H,6-11H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate?
[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 339.41 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58899540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).