2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine

C10H20BrNO3S — CID 80667956

IUPAC2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
SMILESCC(C)OCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C10H20BrNO3S/c1-9(2)15-6-7-16(13,14)12-5-3-4-10(12)8-11/h9-10H,3-8H2,1-2H3
InChIKeyLWUIXITYDQMUEB-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.60
Rot. Bonds6

About 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine (PubChem CID 80667956) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
PubChem CID80667956
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC Name2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
SMILESCC(C)OCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C10H20BrNO3S/c1-9(2)15-6-7-16(13,14)12-5-3-4-10(12)8-11/h9-10H,3-8H2,1-2H3
InChIKeyLWUIXITYDQMUEB-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(bromomethyl)-1-propylsulfonylpyrrolidine
CID 28348274
(2S)-2-(bromomethyl)-1-butylsulfonylpyrrolidine
CID 28348275
2-(Bromomethyl)-1-butylsulfonylpyrrolidine
CID 53496922
2-(Bromomethyl)-1-propylsulfonylpyrrolidine
CID 74554979
3-Bromo-8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 80666639
2-(Bromomethyl)-1-(2-methoxyethylsulfonyl)pyrrolidine
CID 80666770
2-(Bromomethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 80667088
2-(Bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
CID 80667302
2-(Bromomethyl)-1-(2-ethoxyethylsulfonyl)pyrrolidine
CID 80667516
2-(Bromomethyl)-1-propan-2-ylsulfonylpyrrolidine
CID 80667633
2-(Bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
CID 80667735
3-Bromo-1-(2-ethoxyethylsulfonyl)pyrrolidine
CID 80667750

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine (CID 80667956) is 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine is CC(C)OCCS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
The InChIKey is LWUIXITYDQMUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3S/c1-9(2)15-6-7-16(13,14)12-5-3-4-10(12)8-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine has a molecular weight of 314.25 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80667956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).