4-piperazin-1-ylbutyl formate

C9H18N2O2 — CID 87852547

IUPAC4-piperazin-1-ylbutyl formate
SMILESO=COCCCCN1CCNCC1
InChIInChI=1S/C9H18N2O2/c12-9-13-8-2-1-5-11-6-3-10-4-7-11/h9-10H,1-8H2
InChIKeyPIILIUUOLWXSCZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.16
Rot. Bonds6

About 4-piperazin-1-ylbutyl formate

4-piperazin-1-ylbutyl formate (PubChem CID 87852547) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-piperazin-1-ylbutyl formate.

Molecular Properties

Compound Name4-piperazin-1-ylbutyl formate
PubChem CID87852547
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name4-piperazin-1-ylbutyl formate
SMILESO=COCCCCN1CCNCC1
InChIInChI=1S/C9H18N2O2/c12-9-13-8-2-1-5-11-6-3-10-4-7-11/h9-10H,1-8H2
InChIKeyPIILIUUOLWXSCZ-UHFFFAOYSA-N
XLogP-0.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-ylbutyl formate?
The IUPAC name of 4-piperazin-1-ylbutyl formate (CID 87852547) is 4-piperazin-1-ylbutyl formate.
What is the SMILES notation for 4-piperazin-1-ylbutyl formate?
The canonical SMILES for 4-piperazin-1-ylbutyl formate is O=COCCCCN1CCNCC1.
What is the InChIKey of 4-piperazin-1-ylbutyl formate?
The InChIKey is PIILIUUOLWXSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c12-9-13-8-2-1-5-11-6-3-10-4-7-11/h9-10H,1-8H2.
What are the key properties of 4-piperazin-1-ylbutyl formate?
4-piperazin-1-ylbutyl formate has a molecular weight of 186.25 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-ylbutyl formate is sourced from PubChem (CID 87852547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).