tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate

C18H22FN3O2 — CID 58975489

IUPACtert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc3cccnc23)CC1
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-9-7-21(8-10-22)15-12-14(19)11-13-5-4-6-20-16(13)15/h4-6,11-12H,7-10H2,1-3H3
InChIKeyZKTYZZJHXQAKJV-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate (PubChem CID 58975489) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate
PubChem CID58975489
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nametert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc3cccnc23)CC1
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-9-7-21(8-10-22)15-12-14(19)11-13-5-4-6-20-16(13)15/h4-6,11-12H,7-10H2,1-3H3
InChIKeyZKTYZZJHXQAKJV-UHFFFAOYSA-N
XLogP3.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate (CID 58975489) is tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc3cccnc23)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate?
The InChIKey is ZKTYZZJHXQAKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-9-7-21(8-10-22)15-12-14(19)11-13-5-4-6-20-16(13)15/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-fluoroquinolin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58975489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).