1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C8H15FN2O3S — CID 168713887

IUPAC1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCNCCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C8H15FN2O3S/c1-10-3-2-4-11-6-7(5-8(11)12)15(9,13)14/h7,10H,2-6H2,1H3
InChIKeyTWEXPXVEZCBDNZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP-0.50
Rot. Bonds5

About 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713887) has the molecular formula C8H15FN2O3S and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713887
Molecular FormulaC8H15FN2O3S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCNCCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C8H15FN2O3S/c1-10-3-2-4-11-6-7(5-8(11)12)15(9,13)14/h7,10H,2-6H2,1H3
InChIKeyTWEXPXVEZCBDNZ-UHFFFAOYSA-N
XLogP-0.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 5-0.50
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-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713887) is 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CNCCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is TWEXPXVEZCBDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2O3S/c1-10-3-2-4-11-6-7(5-8(11)12)15(9,13)14/h7,10H,2-6H2,1H3.
What are the key properties of 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 238.28 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).