[1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H25FN2O3S — CID 168676398

IUPAC[1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNCCCCCCCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H25FN2O3S/c14-20(18,19)11-12-9-13(17)16(10-12)8-6-4-2-1-3-5-7-15/h12H,1-11,15H2
InChIKeyVBDWBDSRUJYKBW-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.43
Rot. Bonds10

About [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676398) has the molecular formula C13H25FN2O3S and a molecular weight of 308.42 g/mol. Its IUPAC name is [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676398
Molecular FormulaC13H25FN2O3S
Molecular Weight308.42 g/mol
Exact Mass308.16
IUPAC Name[1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNCCCCCCCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H25FN2O3S/c14-20(18,19)11-12-9-13(17)16(10-12)8-6-4-2-1-3-5-7-15/h12H,1-11,15H2
InChIKeyVBDWBDSRUJYKBW-UHFFFAOYSA-N
XLogP1.43
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676398) is [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is NCCCCCCCCN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is VBDWBDSRUJYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O3S/c14-20(18,19)11-12-9-13(17)16(10-12)8-6-4-2-1-3-5-7-15/h12H,1-11,15H2.
What are the key properties of [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 308.42 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).