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

C7H13BrN2O4S — CID 114466569

IUPACmethyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C7H13BrN2O4S/c1-14-7(11)9-15(12,13)10-4-2-3-6(8)5-10/h6H,2-5H2,1H3,(H,9,11)
InChIKeyOTUAEYCXIVRIGY-UHFFFAOYSA-N
MW301.16 g/mol
LogP0.45
Rot. Bonds2

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

methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate (PubChem CID 114466569) has the molecular formula C7H13BrN2O4S and a molecular weight of 301.16 g/mol. Its IUPAC name is methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate
PubChem CID114466569
Molecular FormulaC7H13BrN2O4S
Molecular Weight301.16 g/mol
Exact Mass299.98
IUPAC Namemethyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C7H13BrN2O4S/c1-14-7(11)9-15(12,13)10-4-2-3-6(8)5-10/h6H,2-5H2,1H3,(H,9,11)
InChIKeyOTUAEYCXIVRIGY-UHFFFAOYSA-N
XLogP0.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-(3-bromopyrrolidin-1-yl)sulfonylcarbamate
CID 114466527
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl N-(3-formylpiperidin-1-yl)sulfonylcarbamate
CID 114467155
methyl N-(3-pyrrolidin-2-ylpiperidin-1-yl)sulfonylcarbamate
CID 114464672
methyl N-(4-chloropiperidin-1-yl)sulfonylcarbamate
CID 114466190
1-(methoxycarbonylsulfamoyl)azetidine-3-carboxylic acid
CID 114462717
(3S)-1-(propan-2-yloxycarbonylsulfamoyl)piperidine-3-carboxylic acid
CID 104929168
methyl N-[2-(bromomethyl)pyrrolidin-1-yl]sulfonylcarbamate
CID 114466523
methyl N-(4-cyanopiperidin-1-yl)sulfonylcarbamate
CID 114463451
3-bromo-1-(2-methoxyethylsulfonyl)piperidine
CID 80675894
3-bromo-1-cyclopropylsulfonylpiperidine
CID 80677139
3-bromo-1-piperidin-1-ylsulfonylpiperidine
CID 80676576

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate?
The IUPAC name of methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate (CID 114466569) is methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate.
What is the SMILES notation for methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate?
The canonical SMILES for methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate is COC(=O)NS(=O)(=O)N1CCCC(Br)C1.
What is the InChIKey of methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate?
The InChIKey is OTUAEYCXIVRIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O4S/c1-14-7(11)9-15(12,13)10-4-2-3-6(8)5-10/h6H,2-5H2,1H3,(H,9,11).
What are the key properties of methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate?
methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate has a molecular weight of 301.16 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-bromopiperidin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 114466569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).