3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine

C9H18BrNO3S — CID 80668795

IUPAC3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
SMILESCC(C)OCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C9H18BrNO3S/c1-8(2)14-5-6-15(12,13)11-4-3-9(10)7-11/h8-9H,3-7H2,1-2H3
InChIKeyFHYRYYSYPAFNDC-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.21
Rot. Bonds5

About 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine

3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine (PubChem CID 80668795) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
PubChem CID80668795
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC Name3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
SMILESCC(C)OCCS(=O)(=O)N1CCC(Br)C1
InChIInChI=1S/C9H18BrNO3S/c1-8(2)14-5-6-15(12,13)11-4-3-9(10)7-11/h8-9H,3-7H2,1-2H3
InChIKeyFHYRYYSYPAFNDC-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-Propan-2-yloxyethylsulfonyl)pyrrolidine
CID 79229197
2-(Bromomethyl)-1-(2-methoxyethylsulfonyl)pyrrolidine
CID 80666770
2-(Bromomethyl)-1-(2-ethoxyethylsulfonyl)pyrrolidine
CID 80667516
2-(Bromomethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
CID 80667735
3-Bromo-1-(2-ethoxyethylsulfonyl)pyrrolidine
CID 80667750
N-(2-bromopropyl)-N-methyl-2-propan-2-yloxyethanesulfonamide
CID 80667757
3-Bromo-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 80667859
2-(Bromomethyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine
CID 80667956
3-Bromo-1-(3-methoxypropylsulfonyl)pyrrolidine
CID 80667966
3-Bromo-1-(oxolan-2-ylmethylsulfonyl)pyrrolidine
CID 80668077
N-(2-bromoethyl)-N-butyl-1-(oxolan-2-yl)methanesulfonamide
CID 80669264
3-Bromo-1-(2-methoxyethylsulfonyl)pyrrolidine
CID 80669571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine (CID 80668795) is 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine is CC(C)OCCS(=O)(=O)N1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
The InChIKey is FHYRYYSYPAFNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-8(2)14-5-6-15(12,13)11-4-3-9(10)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine?
3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine has a molecular weight of 300.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80668795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).