[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C14H16FNO5S — CID 168676468

IUPAC[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16FNO5S/c15-22(18,19)8-11-6-14(17)16(7-11)4-3-10-1-2-12-13(5-10)21-9-20-12/h1-2,5,11H,3-4,6-9H2
InChIKeyJBOQGMPZAGYUCX-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.11
Rot. Bonds5

About [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676468) has the molecular formula C14H16FNO5S and a molecular weight of 329.35 g/mol. Its IUPAC name is [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676468
Molecular FormulaC14H16FNO5S
Molecular Weight329.35 g/mol
Exact Mass329.07
IUPAC Name[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16FNO5S/c15-22(18,19)8-11-6-14(17)16(7-11)4-3-10-1-2-12-13(5-10)21-9-20-12/h1-2,5,11H,3-4,6-9H2
InChIKeyJBOQGMPZAGYUCX-UHFFFAOYSA-N
XLogP1.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675384
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 17081613
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882
[1-[2-(4-tert-butylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680607
4-(aminomethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-2-one
CID 83552164
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
[1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681654
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680902
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51190222

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676468) is [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1CCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JBOQGMPZAGYUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5S/c15-22(18,19)8-11-6-14(17)16(7-11)4-3-10-1-2-12-13(5-10)21-9-20-12/h1-2,5,11H,3-4,6-9H2.
What are the key properties of [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 329.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).