4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid

C11H20N2O4S — CID 54951961

IUPAC4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid
SMILESCC1CC2CNCC2N1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-8-5-9-6-12-7-10(9)13(8)18(16,17)4-2-3-11(14)15/h8-10,12H,2-7H2,1H3,(H,14,15)
InChIKeySITOGHHTULUKRH-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.14
Rot. Bonds5

About 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid

4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid (PubChem CID 54951961) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid
PubChem CID54951961
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid
SMILESCC1CC2CNCC2N1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-8-5-9-6-12-7-10(9)13(8)18(16,17)4-2-3-11(14)15/h8-10,12H,2-7H2,1H3,(H,14,15)
InChIKeySITOGHHTULUKRH-UHFFFAOYSA-N
XLogP-0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid?
The IUPAC name of 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid (CID 54951961) is 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid?
The canonical SMILES for 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid is CC1CC2CNCC2N1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid?
The InChIKey is SITOGHHTULUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8-5-9-6-12-7-10(9)13(8)18(16,17)4-2-3-11(14)15/h8-10,12H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid?
4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid has a molecular weight of 276.36 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]butanoic acid is sourced from PubChem (CID 54951961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).