tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate

C18H27N3O2 — CID 18377340

IUPACtert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCCc3cccnc32)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)15-8-4-6-14-7-5-9-19-16(14)15/h5,7,9,15H,4,6,8,10-13H2,1-3H3
InChIKeyQUVMORDMIXPNQY-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate (PubChem CID 18377340) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate
PubChem CID18377340
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCCc3cccnc32)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)15-8-4-6-14-7-5-9-19-16(14)15/h5,7,9,15H,4,6,8,10-13H2,1-3H3
InChIKeyQUVMORDMIXPNQY-UHFFFAOYSA-N
XLogP3.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate (CID 18377340) is tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCCc3cccnc32)CC1.
What is the InChIKey of tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate?
The InChIKey is QUVMORDMIXPNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)15-8-4-6-14-7-5-9-19-16(14)15/h5,7,9,15H,4,6,8,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6,7,8-tetrahydroquinolin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 18377340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).