(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

C23H32F3N3O5S — CID 155867513

IUPAC(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
SMILESCC(C)CCN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccccc4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O3S.C2HF3O2/c1-16(2)8-11-23-14-18-19(15-23)21(22-20(18)25)9-12-24(13-10-21)28(26,27)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18-19H,8-15H2,1-2H3,(H,22,25);(H,6,7)/t18-,19+;/m1./s1
InChIKeyMTFCLXRMPIJGKJ-VOMIJIAVSA-N
MW519.59 g/mol
LogP2.57
Rot. Bonds5

About (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

(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 (PubChem CID 155867513) has the molecular formula C23H32F3N3O5S and a molecular weight of 519.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155867513
Molecular FormulaC23H32F3N3O5S
Molecular Weight519.59 g/mol
Exact Mass519.20
IUPAC Name(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
SMILESCC(C)CCN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccccc4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O3S.C2HF3O2/c1-16(2)8-11-23-14-18-19(15-23)21(22-20(18)25)9-12-24(13-10-21)28(26,27)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18-19H,8-15H2,1-2H3,(H,22,25);(H,6,7)/t18-,19+;/m1./s1
InChIKeyMTFCLXRMPIJGKJ-VOMIJIAVSA-N
XLogP2.57
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1C[C@H]2C(=O)NC3(CCN(S(=O)(=O)c4ccccc4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is MTFCLXRMPIJGKJ-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H31N3O3S.C2HF3O2/c1-16(2)8-11-23-14-18-19(15-23)21(22-20(18)25)9-12-24(13-10-21)28(26,27)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18-19H,8-15H2,1-2H3,(H,22,25);(H,6,7)/t18-,19+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 519.59 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155867513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).