1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine

C7H14BrNO3S — CID 83085768

IUPAC1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(S(=O)(=O)CBr)C1
InChIInChI=1S/C7H14BrNO3S/c1-12-5-7-2-3-9(4-7)13(10,11)6-8/h7H,2-6H2,1H3
InChIKeyMQHOEXVAHLTIFZ-UHFFFAOYSA-N
MW272.16 g/mol
LogP0.64
Rot. Bonds4

About 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine

1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine (PubChem CID 83085768) has the molecular formula C7H14BrNO3S and a molecular weight of 272.16 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine
PubChem CID83085768
Molecular FormulaC7H14BrNO3S
Molecular Weight272.16 g/mol
Exact Mass270.99
IUPAC Name1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(S(=O)(=O)CBr)C1
InChIInChI=1S/C7H14BrNO3S/c1-12-5-7-2-3-9(4-7)13(10,11)6-8/h7H,2-6H2,1H3
InChIKeyMQHOEXVAHLTIFZ-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
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 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine (CID 83085768) is 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine is COCC1CCN(S(=O)(=O)CBr)C1.
What is the InChIKey of 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine?
The InChIKey is MQHOEXVAHLTIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO3S/c1-12-5-7-2-3-9(4-7)13(10,11)6-8/h7H,2-6H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine?
1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine has a molecular weight of 272.16 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 83085768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).