(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C22H30F3N3O4S — CID 155865919

IUPAC(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccsc4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2S.C2HF3O2/c1-2-3-7-22-12-16-17(13-22)20(21-19(16)25)5-8-23(9-6-20)18(24)11-15-4-10-26-14-15;3-2(4,5)1(6)7/h4,10,14,16-17H,2-3,5-9,11-13H2,1H3,(H,21,25);(H,6,7)/t16-,17+;/m1./s1
InChIKeyDHWUDPTYITZFTL-PPPUBMIESA-N
MW489.56 g/mol
LogP2.76
Rot. Bonds5

About (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155865919) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
PubChem CID155865919
Molecular FormulaC22H30F3N3O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
IUPAC Name(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccsc4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O2S.C2HF3O2/c1-2-3-7-22-12-16-17(13-22)20(21-19(16)25)5-8-23(9-6-20)18(24)11-15-4-10-26-14-15;3-2(4,5)1(6)7/h4,10,14,16-17H,2-3,5-9,11-13H2,1H3,(H,21,25);(H,6,7)/t16-,17+;/m1./s1
InChIKeyDHWUDPTYITZFTL-PPPUBMIESA-N
XLogP2.76
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155864866
(3aR,6aS)-5-butyl-1'-(4-chloro-3-fluorobenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155866142
(3aR,6aS)-5-(2-methylpropyl)-1'-(thiophene-2-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867251
(3aR,6aS)-1'-(benzenesulfonyl)-5-(3-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867513
(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
CID 155864898
(3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867064
(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471553
(3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155864867
1-ethyl-9-(2-thiophen-3-ylacetyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495806
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-thiophen-3-ylethanone
CID 135112798
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
methyl (2S)-6-(2-thiophen-3-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129470889

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 155865919) is (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is CCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)Cc4ccsc4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DHWUDPTYITZFTL-PPPUBMIESA-N. The full InChI is InChI=1S/C20H29N3O2S.C2HF3O2/c1-2-3-7-22-12-16-17(13-22)20(21-19(16)25)5-8-23(9-6-20)18(24)11-15-4-10-26-14-15;3-2(4,5)1(6)7/h4,10,14,16-17H,2-3,5-9,11-13H2,1H3,(H,21,25);(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 489.56 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).