4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid

C13H24N2O4S — CID 61457419

IUPAC4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCCC(C2CCCN2)C1
InChIInChI=1S/C13H24N2O4S/c16-13(17)6-3-9-20(18,19)15-8-2-4-11(10-15)12-5-1-7-14-12/h11-12,14H,1-10H2,(H,16,17)
InChIKeyKZEJKQDSMVNWMD-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.64
Rot. Bonds6

About 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid

4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid (PubChem CID 61457419) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid
PubChem CID61457419
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCCC(C2CCCN2)C1
InChIInChI=1S/C13H24N2O4S/c16-13(17)6-3-9-20(18,19)15-8-2-4-11(10-15)12-5-1-7-14-12/h11-12,14H,1-10H2,(H,16,17)
InChIKeyKZEJKQDSMVNWMD-UHFFFAOYSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid (CID 61457419) is 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid is O=C(O)CCCS(=O)(=O)N1CCCC(C2CCCN2)C1.
What is the InChIKey of 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid?
The InChIKey is KZEJKQDSMVNWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c16-13(17)6-3-9-20(18,19)15-8-2-4-11(10-15)12-5-1-7-14-12/h11-12,14H,1-10H2,(H,16,17).
What are the key properties of 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid?
4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid has a molecular weight of 304.41 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 61457419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).