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

C18H22FN3O2 — CID 121318185

IUPACtert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-6-7-20-15-5-4-13(19)12-14(15)16/h4-7,12H,8-11H2,1-3H3
InChIKeyUKYXGOHZMOGKEY-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.43
Rot. Bonds1

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

tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate (PubChem CID 121318185) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
PubChem CID121318185
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nametert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-6-7-20-15-5-4-13(19)12-14(15)16/h4-7,12H,8-11H2,1-3H3
InChIKeyUKYXGOHZMOGKEY-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-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate (CID 121318185) is tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate?
The InChIKey is UKYXGOHZMOGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-10-8-21(9-11-22)16-6-7-20-15-5-4-13(19)12-14(15)16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-fluoroquinolin-4-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-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 121318185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).