1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C9H15FN2O4S — CID 168713617

IUPAC1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(=O)NCCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H15FN2O4S/c1-7(13)11-3-2-4-12-6-8(5-9(12)14)17(10,15)16/h8H,2-6H2,1H3,(H,11,13)
InChIKeyOPMDFVWRNFSZAO-UHFFFAOYSA-N
MW266.29 g/mol
LogP-0.59
Rot. Bonds5

About 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713617) has the molecular formula C9H15FN2O4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713617
Molecular FormulaC9H15FN2O4S
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(=O)NCCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H15FN2O4S/c1-7(13)11-3-2-4-12-6-8(5-9(12)14)17(10,15)16/h8H,2-6H2,1H3,(H,11,13)
InChIKeyOPMDFVWRNFSZAO-UHFFFAOYSA-N
XLogP-0.59
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.59
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-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713617) is 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride is CC(=O)NCCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is OPMDFVWRNFSZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O4S/c1-7(13)11-3-2-4-12-6-8(5-9(12)14)17(10,15)16/h8H,2-6H2,1H3,(H,11,13).
What are the key properties of 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 266.29 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetamidopropyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).