(3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C14H16N4O4S — CID 133136101

IUPAC(3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H]2CN(c3ncccc3C#N)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H16N4O4S/c1-23(21,22)18-7-11-6-17(8-14(11,9-18)13(19)20)12-10(5-15)3-2-4-16-12/h2-4,11H,6-9H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyQEDYOLKFAPSEPW-FZMZJTMJSA-N
MW336.37 g/mol
LogP-0.26
Rot. Bonds3

About (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133136101) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133136101
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name(3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H]2CN(c3ncccc3C#N)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H16N4O4S/c1-23(21,22)18-7-11-6-17(8-14(11,9-18)13(19)20)12-10(5-15)3-2-4-16-12/h2-4,11H,6-9H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyQEDYOLKFAPSEPW-FZMZJTMJSA-N
XLogP-0.26
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-[(2-amino-3-pyridinyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133121426
(3aR,6aR)-5-methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72863348
(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72940483
1-(3-cyano-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
CID 63126206
(3aR,6aR)-5-methylsulfonyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72926836
2-(1-methylsulfonylazetidin-3-yl)oxypyridine-3-carbonitrile
CID 122249319
(3aS,6aS)-5-methylsulfonyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133123506
1-(3-cyano-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370136
(3aR,6aR)-5-methylsulfonyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72839036
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217
N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-N-phenylpropanamide
CID 90349842
(3aR,6aR)-2-(1-benzothiophen-3-ylmethyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72908181

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133136101) is (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CS(=O)(=O)N1C[C@@H]2CN(c3ncccc3C#N)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QEDYOLKFAPSEPW-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-23(21,22)18-7-11-6-17(8-14(11,9-18)13(19)20)12-10(5-15)3-2-4-16-12/h2-4,11H,6-9H2,1H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(3-cyano-2-pyridinyl)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133136101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).