1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H21FN2O3S — CID 168713184

IUPAC1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC1CCCCN1CCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H21FN2O3S/c1-10-4-2-3-5-14(10)6-7-15-9-11(8-12(15)16)19(13,17)18/h10-11H,2-9H2,1H3
InChIKeyBJMJMBUNURZESC-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.76
Rot. Bonds4

About 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713184) has the molecular formula C12H21FN2O3S and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713184
Molecular FormulaC12H21FN2O3S
Molecular Weight292.38 g/mol
Exact Mass292.13
IUPAC Name1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC1CCCCN1CCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H21FN2O3S/c1-10-4-2-3-5-14(10)6-7-15-9-11(8-12(15)16)19(13,17)18/h10-11H,2-9H2,1H3
InChIKeyBJMJMBUNURZESC-UHFFFAOYSA-N
XLogP0.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713184) is 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CC1CCCCN1CCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is BJMJMBUNURZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3S/c1-10-4-2-3-5-14(10)6-7-15-9-11(8-12(15)16)19(13,17)18/h10-11H,2-9H2,1H3.
What are the key properties of 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 292.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).