1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C9H12FN3O3S — CID 168714698

IUPAC1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCn1ccnc1CN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H12FN3O3S/c1-12-3-2-11-8(12)6-13-5-7(4-9(13)14)17(10,15)16/h2-3,7H,4-6H2,1H3
InChIKeyHACDOORRNUNQLW-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.18
Rot. Bonds3

About 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714698) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714698
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCn1ccnc1CN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H12FN3O3S/c1-12-3-2-11-8(12)6-13-5-7(4-9(13)14)17(10,15)16/h2-3,7H,4-6H2,1H3
InChIKeyHACDOORRNUNQLW-UHFFFAOYSA-N
XLogP-0.18
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-Methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15065550
1-[(8-Methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]pyrrolidin-2-one
CID 118739605
1-Ethenyl-3-methylimidazol-3-ium;1-ethenylpyrrolidin-2-one;methyl sulfate
CID 44151494
2-[2-(2-Propylimidazol-1-yl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 84590517
3-[3-(2,2,2-Trifluoroacetyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 146345088
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-methylacetamide
CID 78898575
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfonylacetamide
CID 132345905
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 133911160
2-(8-Oxoimidazo[1,2-a]pyrazin-7-yl)ethanesulfonyl fluoride
CID 145881077
(3R,4R)-1-(1-ethylimidazole-2-carbonyl)-N,N-dimethyl-4-(trifluoromethyl)pyrrolidine-3-sulfonamide
CID 166263491
[1-[Cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674878
[1-[2-(2-Methylimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676270

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714698) is 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cn1ccnc1CN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is HACDOORRNUNQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c1-12-3-2-11-8(12)6-13-5-7(4-9(13)14)17(10,15)16/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 261.28 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).