(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate

C24H27F3N2O4S — CID 69339407

IUPAC(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESC=CC[N+]12CCC(CC1)C(OC(=O)N[C@H](c1ccccc1)c1ccsc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26N2O2S.C2HF3O2/c1-2-11-24-12-8-17(9-13-24)20(15-24)26-22(25)23-21(19-10-14-27-16-19)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h2-7,10,14,16-17,20-21H,1,8-9,11-13,15H2;(H,6,7)/t17?,20?,21-,24?;/m1./s1
InChIKeyXEQQSQJUMYKPSH-XMVIMROFSA-N
MW496.55 g/mol
LogP3.66
Rot. Bonds6

About (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate

(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 69339407) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate
PubChem CID69339407
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESC=CC[N+]12CCC(CC1)C(OC(=O)N[C@H](c1ccccc1)c1ccsc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H26N2O2S.C2HF3O2/c1-2-11-24-12-8-17(9-13-24)20(15-24)26-22(25)23-21(19-10-14-27-16-19)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h2-7,10,14,16-17,20-21H,1,8-9,11-13,15H2;(H,6,7)/t17?,20?,21-,24?;/m1./s1
InChIKeyXEQQSQJUMYKPSH-XMVIMROFSA-N
XLogP3.66
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The IUPAC name of (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate (CID 69339407) is (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate is C=CC[N+]12CCC(CC1)C(OC(=O)N[C@H](c1ccccc1)c1ccsc1)C2.O=C([O-])C(F)(F)F.
What is the InChIKey of (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The InChIKey is XEQQSQJUMYKPSH-XMVIMROFSA-N. The full InChI is InChI=1S/C22H26N2O2S.C2HF3O2/c1-2-11-24-12-8-17(9-13-24)20(15-24)26-22(25)23-21(19-10-14-27-16-19)18-6-4-3-5-7-18;3-2(4,5)1(6)7/h2-7,10,14,16-17,20-21H,1,8-9,11-13,15H2;(H,6,7)/t17?,20?,21-,24?;/m1./s1.
What are the key properties of (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate?
(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 496.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 69339407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).