4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium

C13H21BrNO+ — CID 156719860

IUPAC4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium
SMILESCC(Br)C#CC1CC(OC2CC[NH2+]CC2)C1
InChIInChI=1S/C13H20BrNO/c1-10(14)2-3-11-8-13(9-11)16-12-4-6-15-7-5-12/h10-13,15H,4-9H2,1H3/p+1
InChIKeyHISLRDHVCIPTJQ-UHFFFAOYSA-O
MW287.22 g/mol
LogP1.29
Rot. Bonds2

About 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium

4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium (PubChem CID 156719860) has the molecular formula C13H21BrNO+ and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium.

Molecular Properties

Compound Name4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium
PubChem CID156719860
Molecular FormulaC13H21BrNO+
Molecular Weight287.22 g/mol
Exact Mass286.08
IUPAC Name4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium
SMILESCC(Br)C#CC1CC(OC2CC[NH2+]CC2)C1
InChIInChI=1S/C13H20BrNO/c1-10(14)2-3-11-8-13(9-11)16-12-4-6-15-7-5-12/h10-13,15H,4-9H2,1H3/p+1
InChIKeyHISLRDHVCIPTJQ-UHFFFAOYSA-O
XLogP1.29
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium?
The IUPAC name of 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium (CID 156719860) is 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium.
What is the SMILES notation for 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium?
The canonical SMILES for 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium is CC(Br)C#CC1CC(OC2CC[NH2+]CC2)C1.
What is the InChIKey of 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium?
The InChIKey is HISLRDHVCIPTJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20BrNO/c1-10(14)2-3-11-8-13(9-11)16-12-4-6-15-7-5-12/h10-13,15H,4-9H2,1H3/p+1.
What are the key properties of 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium?
4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium has a molecular weight of 287.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromobut-1-ynyl)cyclobutyl]oxypiperidin-1-ium is sourced from PubChem (CID 156719860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).