1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine

C9H18BrNO — CID 103537311

IUPAC1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine
SMILESCOC1CCN(CC(C)CBr)C1
InChIInChI=1S/C9H18BrNO/c1-8(5-10)6-11-4-3-9(7-11)12-2/h8-9H,3-7H2,1-2H3
InChIKeyCVJVWFNKKNPPBA-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.74
Rot. Bonds4

About 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine

1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine (PubChem CID 103537311) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine
PubChem CID103537311
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine
SMILESCOC1CCN(CC(C)CBr)C1
InChIInChI=1S/C9H18BrNO/c1-8(5-10)6-11-4-3-9(7-11)12-2/h8-9H,3-7H2,1-2H3
InChIKeyCVJVWFNKKNPPBA-UHFFFAOYSA-N
XLogP1.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.74
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 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine (CID 103537311) is 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine is COC1CCN(CC(C)CBr)C1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine?
The InChIKey is CVJVWFNKKNPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-8(5-10)6-11-4-3-9(7-11)12-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine?
1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine has a molecular weight of 236.15 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-3-methoxypyrrolidine is sourced from PubChem (CID 103537311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).