[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C30H35F3N2O5 — CID 46892455

About [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 46892455) has the molecular formula C30H35F3N2O5 and a molecular weight of 560.61 g/mol. Its IUPAC name is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 46892455
• Molecular Formula: C30H35F3N2O5
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: C=CCC1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCOc1c(OC)cccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34N2O3.C2HF3O2/c1-3-8-22-17-21(20-9-5-4-6-10-20)13-15-30(22)27(31)24-18-29-19-28(24)14-16-33-26-23(28)11-7-12-25(26)32-2;3-2(4,5)1(6)7/h3-7,9-12,21-22,24,29H,1,8,13-19H2,2H3;(H,6,7)/t21-,22?,24+,28+;/m1./s1
• InChIKey: RQLJRIBSPGOLNR-YUYMYACQSA-N
• XLogP: 4.92
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 46892455) is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is C=CCC1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12CCOc1c(OC)cccc12.O=C(O)C(F)(F)F.

What is the InChIKey of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is RQLJRIBSPGOLNR-YUYMYACQSA-N. The full InChI is InChI=1S/C28H34N2O3.C2HF3O2/c1-3-8-22-17-21(20-9-5-4-6-10-20)13-15-30(22)27(31)24-18-29-19-28(24)14-16-33-26-23(28)11-7-12-25(26)32-2;3-2(4,5)1(6)7/h3-7,9-12,21-22,24,29H,1,8,13-19H2,2H3;(H,6,7)/t21-,22?,24+,28+;/m1./s1.

What are the key properties of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 560.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(4R)-4-phenyl-2-prop-2-enylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46892455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).