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

C24H27F3N2O4S — CID 10206978

IUPAC[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate
SMILESC=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H27N2O2S.C2HF3O2/c1-2-11-24-12-8-19(9-13-24)21(16-24)26-22(25)23(15-18-10-14-27-17-18)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h2-7,10,14,17,19,21H,1,8-9,11-13,15-16H2;(H,6,7)/q+1;/p-1/t19?,21-,24?;/m0./s1
InChIKeyGMFQKDZLRGQZBR-SFYJNAPPSA-M
MW496.55 g/mol
LogP3.98
Rot. Bonds6

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

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate (PubChem CID 10206978) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate
PubChem CID10206978
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate
SMILESC=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H27N2O2S.C2HF3O2/c1-2-11-24-12-8-19(9-13-24)21(16-24)26-22(25)23(15-18-10-14-27-17-18)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h2-7,10,14,17,19,21H,1,8-9,11-13,15-16H2;(H,6,7)/q+1;/p-1/t19?,21-,24?;/m0./s1
InChIKeyGMFQKDZLRGQZBR-SFYJNAPPSA-M
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
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 [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate (CID 10206978) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate is C=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccsc1)c1ccccc1)C2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The InChIKey is GMFQKDZLRGQZBR-SFYJNAPPSA-M. The full InChI is InChI=1S/C22H27N2O2S.C2HF3O2/c1-2-11-24-12-8-19(9-13-24)21(16-24)26-22(25)23(15-18-10-14-27-17-18)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h2-7,10,14,17,19,21H,1,8-9,11-13,15-16H2;(H,6,7)/q+1;/p-1/t19?,21-,24?;/m0./s1.
What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate?
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate has a molecular weight of 496.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10206978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).