1-fluorobutyl piperazine-1-carboxylate

C9H17FN2O2 — CID 68722112

IUPAC1-fluorobutyl piperazine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCNCC1
InChIInChI=1S/C9H17FN2O2/c1-2-3-8(10)14-9(13)12-6-4-11-5-7-12/h8,11H,2-7H2,1H3
InChIKeyAORQNJIKKLWZRY-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.12
Rot. Bonds3

About 1-fluorobutyl piperazine-1-carboxylate

1-fluorobutyl piperazine-1-carboxylate (PubChem CID 68722112) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is 1-fluorobutyl piperazine-1-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl piperazine-1-carboxylate
PubChem CID68722112
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Name1-fluorobutyl piperazine-1-carboxylate
SMILESCCCC(F)OC(=O)N1CCNCC1
InChIInChI=1S/C9H17FN2O2/c1-2-3-8(10)14-9(13)12-6-4-11-5-7-12/h8,11H,2-7H2,1H3
InChIKeyAORQNJIKKLWZRY-UHFFFAOYSA-N
XLogP1.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl piperazine-1-carboxylate?
The IUPAC name of 1-fluorobutyl piperazine-1-carboxylate (CID 68722112) is 1-fluorobutyl piperazine-1-carboxylate.
What is the SMILES notation for 1-fluorobutyl piperazine-1-carboxylate?
The canonical SMILES for 1-fluorobutyl piperazine-1-carboxylate is CCCC(F)OC(=O)N1CCNCC1.
What is the InChIKey of 1-fluorobutyl piperazine-1-carboxylate?
The InChIKey is AORQNJIKKLWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-2-3-8(10)14-9(13)12-6-4-11-5-7-12/h8,11H,2-7H2,1H3.
What are the key properties of 1-fluorobutyl piperazine-1-carboxylate?
1-fluorobutyl piperazine-1-carboxylate has a molecular weight of 204.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl piperazine-1-carboxylate is sourced from PubChem (CID 68722112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).