3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine

C9H18BrNO2S — CID 80670009

IUPAC3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
SMILESCC(C)(C)CS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C9H18BrNO2S/c1-9(2,3)7-14(12,13)11-5-4-8(10)6-11/h8H,4-7H2,1-3H3
InChIKeyAKISWYIYCHAZJA-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.83
Rot. Bonds2

About 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine

3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine (PubChem CID 80670009) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
PubChem CID80670009
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
SMILESCC(C)(C)CS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C9H18BrNO2S/c1-9(2,3)7-14(12,13)11-5-4-8(10)6-11/h8H,4-7H2,1-3H3
InChIKeyAKISWYIYCHAZJA-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.83
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-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine (CID 80670009) is 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine is CC(C)(C)CS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
The InChIKey is AKISWYIYCHAZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-9(2,3)7-14(12,13)11-5-4-8(10)6-11/h8H,4-7H2,1-3H3.
What are the key properties of 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine?
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine has a molecular weight of 284.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine is sourced from PubChem (CID 80670009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).