(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid

C27H28F3N3O5 — CID 46904517

IUPAC(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccccc3)N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O3.C2HF3O2/c1-2-28-22(29)19-20(23(28)30)25(26-21(19)18-12-7-4-8-13-18)14-9-15-27(24(25)31)16-17-10-5-3-6-11-17;3-2(4,5)1(6)7/h3-8,10-13,19-21,26H,2,9,14-16H2,1H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyDXXBRRPZFLMPDL-KPVJYDMTSA-N
MW531.53 g/mol
LogP3.15
Rot. Bonds4

About (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid

(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (PubChem CID 46904517) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
PubChem CID46904517
Molecular FormulaC27H28F3N3O5
Molecular Weight531.53 g/mol
Exact Mass531.20
IUPAC Name(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccccc3)N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O3.C2HF3O2/c1-2-28-22(29)19-20(23(28)30)25(26-21(19)18-12-7-4-8-13-18)14-9-15-27(24(25)31)16-17-10-5-3-6-11-17;3-2(4,5)1(6)7/h3-8,10-13,19-21,26H,2,9,14-16H2,1H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyDXXBRRPZFLMPDL-KPVJYDMTSA-N
XLogP3.15
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid (CID 46904517) is (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccccc3)N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
The InChIKey is DXXBRRPZFLMPDL-KPVJYDMTSA-N. The full InChI is InChI=1S/C25H27N3O3.C2HF3O2/c1-2-28-22(29)19-20(23(28)30)25(26-21(19)18-12-7-4-8-13-18)14-9-15-27(24(25)31)16-17-10-5-3-6-11-17;3-2(4,5)1(6)7/h3-8,10-13,19-21,26H,2,9,14-16H2,1H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1.
What are the key properties of (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid?
(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid has a molecular weight of 531.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46904517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).