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

C10H18N2O4S — CID 66209770

IUPAC3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid
SMILESCC1C2CNCC2CN1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H18N2O4S/c1-7-9-5-11-4-8(9)6-12(7)17(15,16)3-2-10(13)14/h7-9,11H,2-6H2,1H3,(H,13,14)
InChIKeyOWCPDQMJKKILJF-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.67
Rot. Bonds4

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

3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid (PubChem CID 66209770) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid
PubChem CID66209770
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid
SMILESCC1C2CNCC2CN1S(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H18N2O4S/c1-7-9-5-11-4-8(9)6-12(7)17(15,16)3-2-10(13)14/h7-9,11H,2-6H2,1H3,(H,13,14)
InChIKeyOWCPDQMJKKILJF-UHFFFAOYSA-N
XLogP-0.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid (CID 66209770) is 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid is CC1C2CNCC2CN1S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
The InChIKey is OWCPDQMJKKILJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-7-9-5-11-4-8(9)6-12(7)17(15,16)3-2-10(13)14/h7-9,11H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid?
3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 66209770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).