(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

C14H17FN2O3S — CID 133139615

IUPAC(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESC[C@H]1C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C14H17FN2O3S/c1-9-13-8-17(7-10(13)6-16-14(9)18)21(19,20)12-4-2-11(15)3-5-12/h2-5,9-10,13H,6-8H2,1H3,(H,16,18)/t9-,10-,13-/m1/s1
InChIKeyYCCQBSOCGOUPBD-GIPNMCIBSA-N
MW312.37 g/mol
LogP0.83
Rot. Bonds2

About (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (PubChem CID 133139615) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
PubChem CID133139615
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESC[C@H]1C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C14H17FN2O3S/c1-9-13-8-17(7-10(13)6-16-14(9)18)21(19,20)12-4-2-11(15)3-5-12/h2-5,9-10,13H,6-8H2,1H3,(H,16,18)/t9-,10-,13-/m1/s1
InChIKeyYCCQBSOCGOUPBD-GIPNMCIBSA-N
XLogP0.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one with MolForge

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Related Compounds

(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 97369151
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105
ethane;1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 143985374
(7S,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10852583
(7R,8aR)-2-(4-fluorophenyl)sulfonyl-7-methyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10495308
1-(4-fluorophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195191
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
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CID 82252310

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The IUPAC name of (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (CID 133139615) is (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.
What is the SMILES notation for (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The canonical SMILES for (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is C[C@H]1C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The InChIKey is YCCQBSOCGOUPBD-GIPNMCIBSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-9-13-8-17(7-10(13)6-16-14(9)18)21(19,20)12-4-2-11(15)3-5-12/h2-5,9-10,13H,6-8H2,1H3,(H,16,18)/t9-,10-,13-/m1/s1.
What are the key properties of (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one has a molecular weight of 312.37 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is sourced from PubChem (CID 133139615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).