2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine

C10H18BrNO3S — CID 80667302

IUPAC2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
SMILESO=S(=O)(CC1CCCO1)N1CCCC1CBr
InChIInChI=1S/C10H18BrNO3S/c11-7-9-3-1-5-12(9)16(13,14)8-10-4-2-6-15-10/h9-10H,1-8H2
InChIKeyWPQMETVPXFLXGU-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.35
Rot. Bonds4

About 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine (PubChem CID 80667302) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
PubChem CID80667302
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC Name2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
SMILESO=S(=O)(CC1CCCO1)N1CCCC1CBr
InChIInChI=1S/C10H18BrNO3S/c11-7-9-3-1-5-12(9)16(13,14)8-10-4-2-6-15-10/h9-10H,1-8H2
InChIKeyWPQMETVPXFLXGU-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.35
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 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine (CID 80667302) is 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine is O=S(=O)(CC1CCCO1)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine?
The InChIKey is WPQMETVPXFLXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c11-7-9-3-1-5-12(9)16(13,14)8-10-4-2-6-15-10/h9-10H,1-8H2.
What are the key properties of 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine has a molecular weight of 312.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80667302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).