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

C10H18N2O4S — CID 54947608

IUPAC2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid
SMILESCC1CC2CNCC2N1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6-3-8-4-11-5-9(8)12(6)17(15,16)7(2)10(13)14/h6-9,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyBJSFJFCXRUXSJJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.53
Rot. Bonds3

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

2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid (PubChem CID 54947608) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid
PubChem CID54947608
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid
SMILESCC1CC2CNCC2N1S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6-3-8-4-11-5-9(8)12(6)17(15,16)7(2)10(13)14/h6-9,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyBJSFJFCXRUXSJJ-UHFFFAOYSA-N
XLogP-0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid (CID 54947608) is 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid is CC1CC2CNCC2N1S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid?
The InChIKey is BJSFJFCXRUXSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-6-3-8-4-11-5-9(8)12(6)17(15,16)7(2)10(13)14/h6-9,11H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid?
2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 54947608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).