methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate

C9H13N3O4S — CID 166939431

IUPACmethyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C9H13N3O4S/c1-11-5-8(10-6-11)17(14,15)12-3-7(4-12)9(13)16-2/h5-7H,3-4H2,1-2H3
InChIKeyFOTKHRNDRPRQCJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.79
Rot. Bonds3

About methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate

methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate (PubChem CID 166939431) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
PubChem CID166939431
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Namemethyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C9H13N3O4S/c1-11-5-8(10-6-11)17(14,15)12-3-7(4-12)9(13)16-2/h5-7H,3-4H2,1-2H3
InChIKeyFOTKHRNDRPRQCJ-UHFFFAOYSA-N
XLogP-0.79
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90405790
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
(3R)-N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92710886
N-(4-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958655
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90404546
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
1-(1-methylimidazol-4-yl)sulfonylpiperazine
CID 20735186
tert-butyl N-[(3R,4R)-4-(dimethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653777
2-methyl-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879798
1-(1-methylimidazol-4-yl)sulfonylpiperazine;hydrochloride
CID 66934082

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate?
The IUPAC name of methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate (CID 166939431) is methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate is COC(=O)C1CN(S(=O)(=O)c2cn(C)cn2)C1.
What is the InChIKey of methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate?
The InChIKey is FOTKHRNDRPRQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-11-5-8(10-6-11)17(14,15)12-3-7(4-12)9(13)16-2/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate?
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate has a molecular weight of 259.29 g/mol, XLogP of -0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 166939431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).