3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine

C13H22BrNO — CID 102900859

IUPAC3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
SMILESBrC1CCN(CC2CCC3(CCCC3)O2)C1
InChIInChI=1S/C13H22BrNO/c14-11-4-8-15(9-11)10-12-3-7-13(16-12)5-1-2-6-13/h11-12H,1-10H2
InChIKeyGRDBPHDLFNVVGS-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.95
Rot. Bonds2

About 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine

3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine (PubChem CID 102900859) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
PubChem CID102900859
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
SMILESBrC1CCN(CC2CCC3(CCCC3)O2)C1
InChIInChI=1S/C13H22BrNO/c14-11-4-8-15(9-11)10-12-3-7-13(16-12)5-1-2-6-13/h11-12H,1-10H2
InChIKeyGRDBPHDLFNVVGS-UHFFFAOYSA-N
XLogP2.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.95
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 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine (CID 102900859) is 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine is BrC1CCN(CC2CCC3(CCCC3)O2)C1.
What is the InChIKey of 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine?
The InChIKey is GRDBPHDLFNVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO/c14-11-4-8-15(9-11)10-12-3-7-13(16-12)5-1-2-6-13/h11-12H,1-10H2.
What are the key properties of 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine?
3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine has a molecular weight of 288.23 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine is sourced from PubChem (CID 102900859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).