(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

C21H28F3N3O4S — CID 155867251

IUPAC(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
SMILESCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cccs4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S.C2HF3O2/c1-13(2)10-21-11-14-15(12-21)19(20-17(14)23)5-7-22(8-6-19)18(24)16-4-3-9-25-16;3-2(4,5)1(6)7/h3-4,9,13-15H,5-8,10-12H2,1-2H3,(H,20,23);(H,6,7)/t14-,15+;/m1./s1
InChIKeyRYOOPBFLKZRWQK-LIOBNPLQSA-N
MW475.53 g/mol
LogP2.69
Rot. Bonds3

About (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

(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 (PubChem CID 155867251) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155867251
Molecular FormulaC21H28F3N3O4S
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name(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
SMILESCC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cccs4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2S.C2HF3O2/c1-13(2)10-21-11-14-15(12-21)19(20-17(14)23)5-7-22(8-6-19)18(24)16-4-3-9-25-16;3-2(4,5)1(6)7/h3-4,9,13-15H,5-8,10-12H2,1-2H3,(H,20,23);(H,6,7)/t14-,15+;/m1./s1
InChIKeyRYOOPBFLKZRWQK-LIOBNPLQSA-N
XLogP2.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1C[C@H]2C(=O)NC3(CCN(C(=O)c4cccs4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RYOOPBFLKZRWQK-LIOBNPLQSA-N. The full InChI is InChI=1S/C19H27N3O2S.C2HF3O2/c1-13(2)10-21-11-14-15(12-21)19(20-17(14)23)5-7-22(8-6-19)18(24)16-4-3-9-25-16;3-2(4,5)1(6)7/h3-4,9,13-15H,5-8,10-12H2,1-2H3,(H,20,23);(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 475.53 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155867251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).