(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

C20H26FN3O4S — CID 124802768

IUPAC(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@@H]2CN(C(C)=O)C[C@@H]2C12CCN(S(=O)(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C20H26FN3O4S/c1-3-24-19(26)17-12-22(14(2)25)13-18(17)20(24)7-9-23(10-8-20)29(27,28)16-6-4-5-15(21)11-16/h4-6,11,17-18H,3,7-10,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyUWWVRNBHQAULJX-MSOLQXFVSA-N
MW423.51 g/mol
LogP1.31
Rot. Bonds3

About (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (PubChem CID 124802768) has the molecular formula C20H26FN3O4S and a molecular weight of 423.51 g/mol. Its IUPAC name is (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.

Molecular Properties

Compound Name(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
PubChem CID124802768
Molecular FormulaC20H26FN3O4S
Molecular Weight423.51 g/mol
Exact Mass423.16
IUPAC Name(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@@H]2CN(C(C)=O)C[C@@H]2C12CCN(S(=O)(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C20H26FN3O4S/c1-3-24-19(26)17-12-22(14(2)25)13-18(17)20(24)7-9-23(10-8-20)29(27,28)16-6-4-5-15(21)11-16/h4-6,11,17-18H,3,7-10,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyUWWVRNBHQAULJX-MSOLQXFVSA-N
XLogP1.31
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3aR,6aS)-2-acetyl-5-ethyl-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-yl]sulfonylbenzonitrile
CID 124800193
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The IUPAC name of (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (CID 124802768) is (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.
What is the SMILES notation for (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The canonical SMILES for (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is CCN1C(=O)[C@@H]2CN(C(C)=O)C[C@@H]2C12CCN(S(=O)(=O)c1cccc(F)c1)CC2.
What is the InChIKey of (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The InChIKey is UWWVRNBHQAULJX-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26FN3O4S/c1-3-24-19(26)17-12-22(14(2)25)13-18(17)20(24)7-9-23(10-8-20)29(27,28)16-6-4-5-15(21)11-16/h4-6,11,17-18H,3,7-10,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
(3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one has a molecular weight of 423.51 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-acetyl-5-ethyl-1'-(3-fluorophenyl)sulfonylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is sourced from PubChem (CID 124802768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).