1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H15FN2O4S — CID 168713605

IUPAC1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(C)c(CN2CC(S(=O)(=O)F)CC2=O)c(=O)[nH]1
InChIInChI=1S/C12H15FN2O4S/c1-7-3-8(2)14-12(17)10(7)6-15-5-9(4-11(15)16)20(13,18)19/h3,9H,4-6H2,1-2H3,(H,14,17)
InChIKeyJBGSZRLDBTZWNX-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.39
Rot. Bonds3

About 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713605) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713605
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(C)c(CN2CC(S(=O)(=O)F)CC2=O)c(=O)[nH]1
InChIInChI=1S/C12H15FN2O4S/c1-7-3-8(2)14-12(17)10(7)6-15-5-9(4-11(15)16)20(13,18)19/h3,9H,4-6H2,1-2H3,(H,14,17)
InChIKeyJBGSZRLDBTZWNX-UHFFFAOYSA-N
XLogP0.39
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methylfuran-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714573
1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713447
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714487
1-[(2,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714971
1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714138
1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714969
1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716225
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
1-[2-(dimethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713837
1-(3-hydroxypropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714823
1-[2-[di(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713569
(3R)-1-(cyclopropylmethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95764725

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713605) is 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1cc(C)c(CN2CC(S(=O)(=O)F)CC2=O)c(=O)[nH]1.
What is the InChIKey of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is JBGSZRLDBTZWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-7-3-8(2)14-12(17)10(7)6-15-5-9(4-11(15)16)20(13,18)19/h3,9H,4-6H2,1-2H3,(H,14,17).
What are the key properties of 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 302.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).