[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate

C23H31F3N2O6S — CID 170605651

IUPAC[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCCC2(COCC(=O)N2)C1COC1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H31F3N2O6S/c1-28-12-4-11-22(15-32-14-21(29)27-22)20(28)13-33-17-9-7-16(8-10-17)18-5-2-3-6-19(18)34-35(30,31)23(24,25)26/h2-3,5-6,16-17,20H,4,7-15H2,1H3,(H,27,29)
InChIKeyUPLSEPQEKGORRS-UHFFFAOYSA-N
MW520.57 g/mol
LogP2.94
Rot. Bonds6

About [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate

[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate (PubChem CID 170605651) has the molecular formula C23H31F3N2O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
PubChem CID170605651
Molecular FormulaC23H31F3N2O6S
Molecular Weight520.57 g/mol
Exact Mass520.19
IUPAC Name[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCCC2(COCC(=O)N2)C1COC1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H31F3N2O6S/c1-28-12-4-11-22(15-32-14-21(29)27-22)20(28)13-33-17-9-7-16(8-10-17)18-5-2-3-6-19(18)34-35(30,31)23(24,25)26/h2-3,5-6,16-17,20H,4,7-15H2,1H3,(H,27,29)
InChIKeyUPLSEPQEKGORRS-UHFFFAOYSA-N
XLogP2.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate (CID 170605651) is [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate is CN1CCCC2(COCC(=O)N2)C1COC1CCC(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate?
The InChIKey is UPLSEPQEKGORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O6S/c1-28-12-4-11-22(15-32-14-21(29)27-22)20(28)13-33-17-9-7-16(8-10-17)18-5-2-3-6-19(18)34-35(30,31)23(24,25)26/h2-3,5-6,16-17,20H,4,7-15H2,1H3,(H,27,29).
What are the key properties of [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate?
[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate has a molecular weight of 520.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 170605651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).