[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate

C23H33F3N2O4S — CID 11605579

IUPAC[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESCc1cc(CN(C(=O)O[C@H]2C[N+]3(C)CCC2CC3)C2CCCC2)sc1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H33N2O2S.C2HF3O2/c1-15-12-19(26-16(15)2)13-22(18-6-4-5-7-18)21(24)25-20-14-23(3)10-8-17(20)9-11-23;3-2(4,5)1(6)7/h12,17-18,20H,4-11,13-14H2,1-3H3;(H,6,7)/q+1;/p-1/t17?,20-,23?;/m0./s1
InChIKeyPJJFWYFVSOKAIA-TULJGGFASA-M
MW490.59 g/mol
LogP3.78
Rot. Bonds4

About [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 11605579) has the molecular formula C23H33F3N2O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
PubChem CID11605579
Molecular FormulaC23H33F3N2O4S
Molecular Weight490.59 g/mol
Exact Mass490.21
IUPAC Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESCc1cc(CN(C(=O)O[C@H]2C[N+]3(C)CCC2CC3)C2CCCC2)sc1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H33N2O2S.C2HF3O2/c1-15-12-19(26-16(15)2)13-22(18-6-4-5-7-18)21(24)25-20-14-23(3)10-8-17(20)9-11-23;3-2(4,5)1(6)7/h12,17-18,20H,4-11,13-14H2,1-3H3;(H,6,7)/q+1;/p-1/t17?,20-,23?;/m0./s1
InChIKeyPJJFWYFVSOKAIA-TULJGGFASA-M
XLogP3.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate (CID 11605579) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate is Cc1cc(CN(C(=O)O[C@H]2C[N+]3(C)CCC2CC3)C2CCCC2)sc1C.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The InChIKey is PJJFWYFVSOKAIA-TULJGGFASA-M. The full InChI is InChI=1S/C21H33N2O2S.C2HF3O2/c1-15-12-19(26-16(15)2)13-22(18-6-4-5-7-18)21(24)25-20-14-23(3)10-8-17(20)9-11-23;3-2(4,5)1(6)7/h12,17-18,20H,4-11,13-14H2,1-3H3;(H,6,7)/q+1;/p-1/t17?,20-,23?;/m0./s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 490.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11605579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).