ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate

C9H17BrN2O4S — CID 102788777

IUPACethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C)C1CBr
InChIInChI=1S/C9H17BrN2O4S/c1-3-16-9(13)11-17(14,15)12-5-4-7(2)8(12)6-10/h7-8H,3-6H2,1-2H3,(H,11,13)
InChIKeyKWLZNWVPJDZIMN-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.08
Rot. Bonds4

About ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate

ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate (PubChem CID 102788777) has the molecular formula C9H17BrN2O4S and a molecular weight of 329.22 g/mol. Its IUPAC name is ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate
PubChem CID102788777
Molecular FormulaC9H17BrN2O4S
Molecular Weight329.22 g/mol
Exact Mass328.01
IUPAC Nameethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C)C1CBr
InChIInChI=1S/C9H17BrN2O4S/c1-3-16-9(13)11-17(14,15)12-5-4-7(2)8(12)6-10/h7-8H,3-6H2,1-2H3,(H,11,13)
InChIKeyKWLZNWVPJDZIMN-UHFFFAOYSA-N
XLogP1.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate?
The IUPAC name of ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate (CID 102788777) is ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate?
The canonical SMILES for ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCC(C)C1CBr.
What is the InChIKey of ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate?
The InChIKey is KWLZNWVPJDZIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O4S/c1-3-16-9(13)11-17(14,15)12-5-4-7(2)8(12)6-10/h7-8H,3-6H2,1-2H3,(H,11,13).
What are the key properties of ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate?
ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate has a molecular weight of 329.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 102788777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).