[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate

C24H33F3N2O11S — CID 129315145

IUPAC[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate
SMILESCC(C)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H32N2O8.CHF3O3S/c1-12(2)21(27)30-11-16-17(32-22(28)13(3)4)18(33-23(29)14(5)6)20(31-16)25-9-7-8-15(10-25)19(24)26;2-1(3,4)8(5,6)7/h7-10,12-14,16-18,20H,11H2,1-6H3,(H-,24,26);(H,5,6,7)/t16-,17-,18-,20-;/m1./s1
InChIKeyVNZQCRGTYFUOKZ-XLZRZFRKSA-N
MW614.59 g/mol
LogP1.36
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate

[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate (PubChem CID 129315145) has the molecular formula C24H33F3N2O11S and a molecular weight of 614.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate
PubChem CID129315145
Molecular FormulaC24H33F3N2O11S
Molecular Weight614.59 g/mol
Exact Mass614.18
IUPAC Name[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate
SMILESCC(C)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H32N2O8.CHF3O3S/c1-12(2)21(27)30-11-16-17(32-22(28)13(3)4)18(33-23(29)14(5)6)20(31-16)25-9-7-8-15(10-25)19(24)26;2-1(3,4)8(5,6)7/h7-10,12-14,16-18,20H,11H2,1-6H3,(H-,24,26);(H,5,6,7)/t16-,17-,18-,20-;/m1./s1
InChIKeyVNZQCRGTYFUOKZ-XLZRZFRKSA-N
XLogP1.36
TPSA192.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate (CID 129315145) is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate is CC(C)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate?
The InChIKey is VNZQCRGTYFUOKZ-XLZRZFRKSA-N. The full InChI is InChI=1S/C23H32N2O8.CHF3O3S/c1-12(2)21(27)30-11-16-17(32-22(28)13(3)4)18(33-23(29)14(5)6)20(31-16)25-9-7-8-15(10-25)19(24)26;2-1(3,4)8(5,6)7/h7-10,12-14,16-18,20H,11H2,1-6H3,(H-,24,26);(H,5,6,7)/t16-,17-,18-,20-;/m1./s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate?
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate has a molecular weight of 614.59 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;trifluoromethanesulfonate is sourced from PubChem (CID 129315145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).