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

C29H37F3N2O4S — CID 10303317

IUPAC[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1cccs1)C1CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H37N2O2S.C2HF3O2/c30-27(28(24-11-4-5-12-24)20-25-13-7-19-32-25)31-26-21-29(17-14-23(26)15-18-29)16-6-10-22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-3,7-9,13,19,23-24,26H,4-6,10-12,14-18,20-21H2;(H,6,7)/q+1;/p-1/t23?,26-,29?;/m0./s1
InChIKeyGNNJTNLPQMHFBR-DSSKCDFUSA-M
MW566.69 g/mol
LogP5.17
Rot. Bonds8

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

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate (PubChem CID 10303317) has the molecular formula C29H37F3N2O4S and a molecular weight of 566.69 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
PubChem CID10303317
Molecular FormulaC29H37F3N2O4S
Molecular Weight566.69 g/mol
Exact Mass566.24
IUPAC Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1cccs1)C1CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H37N2O2S.C2HF3O2/c30-27(28(24-11-4-5-12-24)20-25-13-7-19-32-25)31-26-21-29(17-14-23(26)15-18-29)16-6-10-22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-3,7-9,13,19,23-24,26H,4-6,10-12,14-18,20-21H2;(H,6,7)/q+1;/p-1/t23?,26-,29?;/m0./s1
InChIKeyGNNJTNLPQMHFBR-DSSKCDFUSA-M
XLogP5.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate (CID 10303317) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The InChIKey is GNNJTNLPQMHFBR-DSSKCDFUSA-M. The full InChI is InChI=1S/C27H37N2O2S.C2HF3O2/c30-27(28(24-11-4-5-12-24)20-25-13-7-19-32-25)31-26-21-29(17-14-23(26)15-18-29)16-6-10-22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-3,7-9,13,19,23-24,26H,4-6,10-12,14-18,20-21H2;(H,6,7)/q+1;/p-1/t23?,26-,29?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate has a molecular weight of 566.69 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10303317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).