[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate

C27H28F3NO3S — CID 139769253

IUPAC[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate
SMILESC[C@]1(COS(=O)(=O)C(F)(F)F)CCCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28F3NO3S/c1-25(21-34-35(32,33)27(28,29)30)19-11-12-20-31(25)26(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-21H2,1H3/t25-/m1/s1
InChIKeyUXPQZAGHGIUXFZ-RUZDIDTESA-N
MW503.59 g/mol
LogP6.09
Rot. Bonds7

About [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate

[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate (PubChem CID 139769253) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate
PubChem CID139769253
Molecular FormulaC27H28F3NO3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate
SMILESC[C@]1(COS(=O)(=O)C(F)(F)F)CCCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28F3NO3S/c1-25(21-34-35(32,33)27(28,29)30)19-11-12-20-31(25)26(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-21H2,1H3/t25-/m1/s1
InChIKeyUXPQZAGHGIUXFZ-RUZDIDTESA-N
XLogP6.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate (CID 139769253) is [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate is C[C@]1(COS(=O)(=O)C(F)(F)F)CCCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is UXPQZAGHGIUXFZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F3NO3S/c1-25(21-34-35(32,33)27(28,29)30)19-11-12-20-31(25)26(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-21H2,1H3/t25-/m1/s1.
What are the key properties of [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate?
[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 503.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 139769253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).