3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine

C7H14BrNO3S — CID 80669571

IUPAC3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine
SMILESCOCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C7H14BrNO3S/c1-12-4-5-13(10,11)9-3-2-7(8)6-9/h7H,2-6H2,1H3
InChIKeyLPOWOFPQUUWCFE-UHFFFAOYSA-N
MW272.16 g/mol
LogP0.43
Rot. Bonds4

About 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine

3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine (PubChem CID 80669571) has the molecular formula C7H14BrNO3S and a molecular weight of 272.16 g/mol. Its IUPAC name is 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine
PubChem CID80669571
Molecular FormulaC7H14BrNO3S
Molecular Weight272.16 g/mol
Exact Mass270.99
IUPAC Name3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine
SMILESCOCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C7H14BrNO3S/c1-12-4-5-13(10,11)9-3-2-7(8)6-9/h7H,2-6H2,1H3
InChIKeyLPOWOFPQUUWCFE-UHFFFAOYSA-N
XLogP0.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine (CID 80669571) is 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine is COCCS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine?
The InChIKey is LPOWOFPQUUWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO3S/c1-12-4-5-13(10,11)9-3-2-7(8)6-9/h7H,2-6H2,1H3.
What are the key properties of 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine?
3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine has a molecular weight of 272.16 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methoxyethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80669571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).