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

C13H15FN2O4S — CID 126506453

IUPAC(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C13H15FN2O4S/c14-11-1-3-12(4-2-11)21(19,20)16-7-9-5-15(13(17)18)6-10(9)8-16/h1-4,9-10H,5-8H2,(H,17,18)/t9-,10+
InChIKeyQFBVIRUDFGTEGR-AOOOYVTPSA-N
MW314.34 g/mol
LogP1.06
Rot. Bonds2

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

(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (PubChem CID 126506453) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
PubChem CID126506453
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C13H15FN2O4S/c14-11-1-3-12(4-2-11)21(19,20)16-7-9-5-15(13(17)18)6-10(9)8-16/h1-4,9-10H,5-8H2,(H,17,18)/t9-,10+
InChIKeyQFBVIRUDFGTEGR-AOOOYVTPSA-N
XLogP1.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
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CID 92570174
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
CID 18767815
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 120665514
N-[4-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonylphenyl]acetamide
CID 90593215
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
(1R,5R)-3-(4-fluorophenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 98137723

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid (CID 126506453) is (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
The InChIKey is QFBVIRUDFGTEGR-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-11-1-3-12(4-2-11)21(19,20)16-7-9-5-15(13(17)18)6-10(9)8-16/h1-4,9-10H,5-8H2,(H,17,18)/t9-,10+.
What are the key properties of (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid?
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 126506453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).