3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine

C10H20BrNO2S — CID 131140524

IUPAC3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
SMILESCC1C(CBr)CCN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20BrNO2S/c1-8-9(7-11)5-6-12(8)15(13,14)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyQFLNKTCXUZROIF-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.22
Rot. Bonds2

About 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine

3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine (PubChem CID 131140524) has the molecular formula C10H20BrNO2S and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
PubChem CID131140524
Molecular FormulaC10H20BrNO2S
Molecular Weight298.25 g/mol
Exact Mass297.04
IUPAC Name3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
SMILESCC1C(CBr)CCN1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20BrNO2S/c1-8-9(7-11)5-6-12(8)15(13,14)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyQFLNKTCXUZROIF-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine (CID 131140524) is 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine is CC1C(CBr)CCN1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine?
The InChIKey is QFLNKTCXUZROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2S/c1-8-9(7-11)5-6-12(8)15(13,14)10(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine?
3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine has a molecular weight of 298.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine is sourced from PubChem (CID 131140524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).