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

C10H18N2O4S — CID 54951960

IUPAC4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H18N2O4S/c13-10(14)2-1-5-17(15,16)12-4-3-8-6-11-7-9(8)12/h8-9,11H,1-7H2,(H,13,14)/t8-,9+/m0/s1
InChIKeyRSDLGAWFUXQFIJ-DTWKUNHWSA-N
MW262.33 g/mol
LogP-0.53
Rot. Bonds5

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

4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid (PubChem CID 54951960) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid
PubChem CID54951960
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H18N2O4S/c13-10(14)2-1-5-17(15,16)12-4-3-8-6-11-7-9(8)12/h8-9,11H,1-7H2,(H,13,14)/t8-,9+/m0/s1
InChIKeyRSDLGAWFUXQFIJ-DTWKUNHWSA-N
XLogP-0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid?
The IUPAC name of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid (CID 54951960) is 4-[[(3aS,6aS)-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-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid?
The canonical SMILES for 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid is O=C(O)CCCS(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid?
The InChIKey is RSDLGAWFUXQFIJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18N2O4S/c13-10(14)2-1-5-17(15,16)12-4-3-8-6-11-7-9(8)12/h8-9,11H,1-7H2,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid?
4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]butanoic acid is sourced from PubChem (CID 54951960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).