(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H22FN3O5S — CID 131657566

IUPAC(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H22FN3O5S/c19-13-3-5-14(6-4-13)28(26,27)22-7-1-2-15(22)16(23)21-9-12-8-20-10-18(12,11-21)17(24)25/h3-6,12,15,20H,1-2,7-11H2,(H,24,25)/t12-,15?,18-/m0/s1
InChIKeyYQKHEBGQWGIGKR-QKOBRPKFSA-N
MW411.46 g/mol
LogP0.11
Rot. Bonds4

About (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 131657566) has the molecular formula C18H22FN3O5S and a molecular weight of 411.46 g/mol. Its IUPAC name is (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID131657566
Molecular FormulaC18H22FN3O5S
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H22FN3O5S/c19-13-3-5-14(6-4-13)28(26,27)22-7-1-2-15(22)16(23)21-9-12-8-20-10-18(12,11-21)17(24)25/h3-6,12,15,20H,1-2,7-11H2,(H,24,25)/t12-,15?,18-/m0/s1
InChIKeyYQKHEBGQWGIGKR-QKOBRPKFSA-N
XLogP0.11
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 146045412
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide
CID 22876272
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
(2R)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboximidamide
CID 96560387
1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251462
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
(2R)-1-(benzenesulfonyl)-N'-(4-fluorophenyl)pyrrolidine-2-carbohydrazide
CID 51935537
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42702670

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 131657566) is (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCCN1S(=O)(=O)c1ccc(F)cc1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YQKHEBGQWGIGKR-QKOBRPKFSA-N. The full InChI is InChI=1S/C18H22FN3O5S/c19-13-3-5-14(6-4-13)28(26,27)22-7-1-2-15(22)16(23)21-9-12-8-20-10-18(12,11-21)17(24)25/h3-6,12,15,20H,1-2,7-11H2,(H,24,25)/t12-,15?,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 131657566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).