4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid

C14H19NO5S — CID 99603194

IUPAC4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2C[C@@H]3CCC[C@H]3C2)c1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-8-12(14(16)17)13(9(2)20-8)21(18,19)15-6-10-4-3-5-11(10)7-15/h10-11H,3-7H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyZNVJIKUYMBHUFL-QWRGUYRKSA-N
MW313.38 g/mol
LogP2.02
Rot. Bonds3

About 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid

4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 99603194) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID99603194
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2C[C@@H]3CCC[C@H]3C2)c1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-8-12(14(16)17)13(9(2)20-8)21(18,19)15-6-10-4-3-5-11(10)7-15/h10-11H,3-7H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyZNVJIKUYMBHUFL-QWRGUYRKSA-N
XLogP2.02
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid with MolForge

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 79188740
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 43319905
4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 63164747
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 61408702
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
CID 99530360
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
CID 43542014
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 115559204
2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
CID 60857078
2,5-dimethyl-4-[(2-methylcyclopentyl)sulfamoyl]furan-3-carboxylic acid
CID 63281764
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid (CID 99603194) is 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2C[C@@H]3CCC[C@H]3C2)c1C(=O)O.
What is the InChIKey of 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is ZNVJIKUYMBHUFL-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-8-12(14(16)17)13(9(2)20-8)21(18,19)15-6-10-4-3-5-11(10)7-15/h10-11H,3-7H2,1-2H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 99603194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).