methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate

C6H11BrN2O4S — CID 114466527

IUPACmethyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C6H11BrN2O4S/c1-13-6(10)8-14(11,12)9-3-2-5(7)4-9/h5H,2-4H2,1H3,(H,8,10)
InChIKeyAFEWFQRRQYZWKR-UHFFFAOYSA-N
MW287.14 g/mol
LogP0.06
Rot. Bonds2

About methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate

methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate (PubChem CID 114466527) has the molecular formula C6H11BrN2O4S and a molecular weight of 287.14 g/mol. Its IUPAC name is methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
PubChem CID114466527
Molecular FormulaC6H11BrN2O4S
Molecular Weight287.14 g/mol
Exact Mass285.96
IUPAC Namemethyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C6H11BrN2O4S/c1-13-6(10)8-14(11,12)9-3-2-5(7)4-9/h5H,2-4H2,1H3,(H,8,10)
InChIKeyAFEWFQRRQYZWKR-UHFFFAOYSA-N
XLogP0.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 50.06
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-(3-bromopiperidin-1-yl)sulfonylcarbamate
CID 114466569
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
CID 114463451
methyl N-(3-formylpiperidin-1-yl)sulfonylcarbamate
CID 114467155
1-(methoxycarbonylsulfamoyl)azetidine-3-carboxylic acid
CID 114462717
methyl N-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylcarbamate
CID 114464672
1-(methoxycarbonylsulfamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114462674
methyl N-(4,4-difluoropiperidin-1-yl)sulfonylcarbamate
CID 168931490
methyl N-(3-amino-3-cyclopropylazetidin-1-yl)sulfonylcarbamate
CID 114467046
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114466523
methyl N-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]carbamate
CID 104929236

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate?
The IUPAC name of methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate (CID 114466527) is methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate.
What is the SMILES notation for methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate?
The canonical SMILES for methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate?
The InChIKey is AFEWFQRRQYZWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN2O4S/c1-13-6(10)8-14(11,12)9-3-2-5(7)4-9/h5H,2-4H2,1H3,(H,8,10).
What are the key properties of methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate?
methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate has a molecular weight of 287.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-bromopyrrolidin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 114466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).