methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate

C7H13BrN2O4S — CID 114466523

IUPACmethyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C7H13BrN2O4S/c1-14-7(11)9-15(12,13)10-4-2-3-6(10)5-8/h6H,2-5H2,1H3,(H,9,11)
InChIKeyVKRUXJPNNMLGGS-UHFFFAOYSA-N
MW301.16 g/mol
LogP0.45
Rot. Bonds3

About methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate

methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate (PubChem CID 114466523) has the molecular formula C7H13BrN2O4S and a molecular weight of 301.16 g/mol. Its IUPAC name is methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
PubChem CID114466523
Molecular FormulaC7H13BrN2O4S
Molecular Weight301.16 g/mol
Exact Mass299.98
IUPAC Namemethyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C7H13BrN2O4S/c1-14-7(11)9-15(12,13)10-4-2-3-6(10)5-8/h6H,2-5H2,1H3,(H,9,11)
InChIKeyVKRUXJPNNMLGGS-UHFFFAOYSA-N
XLogP0.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114465274
methyl N-[2-(2-hydroxypropyl)azepan-1-yl]sulfonylcarbamate
CID 114464433
propan-2-yl N-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114464141
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamic acid
CID 68551134
tert-butyl (2R)-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylate
CID 104929274
propan-2-yl N-[2-(2-aminoethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 112747937
methyl 2-[1-(propan-2-yloxycarbonylsulfamoyl)piperidin-2-yl]acetate
CID 114465457
ethyl N-[2-(chloromethyl)piperidin-1-yl]sulfonylcarbamate
CID 114466212
methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate
CID 114466569
ethyl N-[3-(bromomethyl)morpholin-4-yl]sulfonylcarbamate
CID 114466959
propan-2-yl N-[2-(2-oxopropyl)azepan-1-yl]sulfonylcarbamate
CID 114463754
ethyl N-[2-(2-hydroxypropyl)piperidin-1-yl]sulfonylcarbamate
CID 114464428

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate?
The IUPAC name of methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate (CID 114466523) is methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate?
The canonical SMILES for methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate?
The InChIKey is VKRUXJPNNMLGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O4S/c1-14-7(11)9-15(12,13)10-4-2-3-6(10)5-8/h6H,2-5H2,1H3,(H,9,11).
What are the key properties of methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate?
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate has a molecular weight of 301.16 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 114466523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).