tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate

C20H36F3NO10SSi — CID 23314929

IUPACtert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)[N+]1([Si](C)(C)C)C(=O)CC[C@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H36NO7Si.CHF3O3S/c1-18(2,3)27-17(24)20(28(6,7)8)12(9-10-14(20)22)15(23)16-13(11-21)25-19(4,5)26-16;2-1(3,4)8(5,6)7/h12-13,15-16,21,23H,9-11H2,1-8H3;(H,5,6,7)/q+1;/p-1/t12-,13-,15-,16+,20?;/m0./s1
InChIKeyOFIBWSSHEQBLKJ-MTVREIOXSA-M
MW567.65 g/mol
LogP2.19
Rot. Bonds4

About tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate

tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate (PubChem CID 23314929) has the molecular formula C20H36F3NO10SSi and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate
PubChem CID23314929
Molecular FormulaC20H36F3NO10SSi
Molecular Weight567.65 g/mol
Exact Mass567.18
IUPAC Nametert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)[N+]1([Si](C)(C)C)C(=O)CC[C@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H36NO7Si.CHF3O3S/c1-18(2,3)27-17(24)20(28(6,7)8)12(9-10-14(20)22)15(23)16-13(11-21)25-19(4,5)26-16;2-1(3,4)8(5,6)7/h12-13,15-16,21,23H,9-11H2,1-8H3;(H,5,6,7)/q+1;/p-1/t12-,13-,15-,16+,20?;/m0./s1
InChIKeyOFIBWSSHEQBLKJ-MTVREIOXSA-M
XLogP2.19
TPSA159.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate
CID 9985421
tert-butyl (2R)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate
CID 9985422
tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate
CID 23314930

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate?
The IUPAC name of tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate (CID 23314929) is tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate is CC(C)(C)OC(=O)[N+]1([Si](C)(C)C)C(=O)CC[C@H]1[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate?
The InChIKey is OFIBWSSHEQBLKJ-MTVREIOXSA-M. The full InChI is InChI=1S/C19H36NO7Si.CHF3O3S/c1-18(2,3)27-17(24)20(28(6,7)8)12(9-10-14(20)22)15(23)16-13(11-21)25-19(4,5)26-16;2-1(3,4)8(5,6)7/h12-13,15-16,21,23H,9-11H2,1-8H3;(H,5,6,7)/q+1;/p-1/t12-,13-,15-,16+,20?;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate?
tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate has a molecular weight of 567.65 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(S)-hydroxy-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-oxo-1-trimethylsilylpyrrolidin-1-ium-1-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 23314929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).