tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate

C13H25FN2O2 — CID 22281346

IUPACtert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCF)CC1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-11H2,1-3H3
InChIKeyJKDUEKLZCMTTHB-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate

tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate (PubChem CID 22281346) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate
PubChem CID22281346
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Nametert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCF)CC1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-11H2,1-3H3
InChIKeyJKDUEKLZCMTTHB-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate (CID 22281346) is tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCF)CC1.
What is the InChIKey of tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate?
The InChIKey is JKDUEKLZCMTTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate?
tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorobutyl)piperazine-1-carboxylate is sourced from PubChem (CID 22281346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).