prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate

C15H24F3N3O5S — CID 22457555

IUPACprop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate
SMILESC=CCOC(=O)N1CCC([N+]23CCN(CC2)CC3)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24N3O2.CHF3O3S/c1-2-11-19-14(18)16-4-3-13(12-16)17-8-5-15(6-9-17)7-10-17;2-1(3,4)8(5,6)7/h2,13H,1,3-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyJYOKHGMUCWLLKZ-UHFFFAOYSA-M
MW415.43 g/mol
LogP0.58
Rot. Bonds3

About prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate

prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate (PubChem CID 22457555) has the molecular formula C15H24F3N3O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameprop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate
PubChem CID22457555
Molecular FormulaC15H24F3N3O5S
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Nameprop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate
SMILESC=CCOC(=O)N1CCC([N+]23CCN(CC2)CC3)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H24N3O2.CHF3O3S/c1-2-11-19-14(18)16-4-3-13(12-16)17-8-5-15(6-9-17)7-10-17;2-1(3,4)8(5,6)7/h2,13H,1,3-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyJYOKHGMUCWLLKZ-UHFFFAOYSA-M
XLogP0.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165416751
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
prop-2-enyl 3-[(2-bromoacetyl)amino]pyrrolidine-1-carboxylate
CID 67597256
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
CID 66870234
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
prop-2-enyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81209419
azane;osmium(2+);3-prop-2-enoxyprop-1-ene;bis(trifluoromethanesulfonate)
CID 135047319
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 11011830
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
3-methyl-1-(1-prop-2-enoxyethenyl)pyrrolidine
CID 142201878

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate?
The IUPAC name of prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate (CID 22457555) is prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate is C=CCOC(=O)N1CCC([N+]23CCN(CC2)CC3)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate?
The InChIKey is JYOKHGMUCWLLKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N3O2.CHF3O3S/c1-2-11-19-14(18)16-4-3-13(12-16)17-8-5-15(6-9-17)7-10-17;2-1(3,4)8(5,6)7/h2,13H,1,3-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate?
prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate has a molecular weight of 415.43 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pyrrolidine-1-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 22457555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).