2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine

C9H18BrNO3S — CID 80667735

IUPAC2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
SMILESCOCCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H18BrNO3S/c1-14-6-3-7-15(12,13)11-5-2-4-9(11)8-10/h9H,2-8H2,1H3
InChIKeyYLRQUTDWLLGUIY-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.21
Rot. Bonds6

About 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine

2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine (PubChem CID 80667735) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
PubChem CID80667735
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC Name2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
SMILESCOCCCS(=O)(=O)N1CCCC1CBr
InChIInChI=1S/C9H18BrNO3S/c1-14-6-3-7-15(12,13)11-5-2-4-9(11)8-10/h9H,2-8H2,1H3
InChIKeyYLRQUTDWLLGUIY-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(bromomethyl)-1-ethylsulfonylpyrrolidine
CID 28348273
(2S)-2-(bromomethyl)-1-propylsulfonylpyrrolidine
CID 28348274
(2S)-2-(bromomethyl)-1-butylsulfonylpyrrolidine
CID 28348275
2-(Bromomethyl)-1-butylsulfonylpyrrolidine
CID 53496922
2-(Bromomethyl)-1-ethylsulfonylpyrrolidine
CID 74554978
2-(Bromomethyl)-1-propylsulfonylpyrrolidine
CID 74554979
2-(Bromomethyl)-1-(2-methoxyethylsulfonyl)pyrrolidine
CID 80666770
2-(Bromomethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 80667088
2-(Bromomethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80667204
2-(Bromomethyl)-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
CID 80667302
2-(Bromomethyl)-1-(3-methylbutylsulfonyl)pyrrolidine
CID 80667309
2-(Bromomethyl)-1-(2-ethoxyethylsulfonyl)pyrrolidine
CID 80667516

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine (CID 80667735) is 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine is COCCCS(=O)(=O)N1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The InChIKey is YLRQUTDWLLGUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-14-6-3-7-15(12,13)11-5-2-4-9(11)8-10/h9H,2-8H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine has a molecular weight of 300.22 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine is sourced from PubChem (CID 80667735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).