3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid

C11H20N2O4S — CID 66243354

IUPAC3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-11(2)9-6-12-5-8(9)7-13(11)18(16,17)4-3-10(14)15/h8-9,12H,3-7H2,1-2H3,(H,14,15)
InChIKeyLYGVSTMZYDKFLQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.28
Rot. Bonds4

About 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid

3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid (PubChem CID 66243354) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid
PubChem CID66243354
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-11(2)9-6-12-5-8(9)7-13(11)18(16,17)4-3-10(14)15/h8-9,12H,3-7H2,1-2H3,(H,14,15)
InChIKeyLYGVSTMZYDKFLQ-UHFFFAOYSA-N
XLogP-0.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid (CID 66243354) is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid is CC1(C)C2CNCC2CN1S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
The InChIKey is LYGVSTMZYDKFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-11(2)9-6-12-5-8(9)7-13(11)18(16,17)4-3-10(14)15/h8-9,12H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid has a molecular weight of 276.36 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 66243354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).