tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate

C18H22ClN3O2 — CID 68694714

IUPACtert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCN1c1ccc(Cl)c2cccnc12
InChIInChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)15-11-20-9-10-22(15)14-7-6-13(19)12-5-4-8-21-16(12)14/h4-8,15,20H,9-11H2,1-3H3
InChIKeyLQNQQYAEQHMDTN-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate

tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate (PubChem CID 68694714) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate
PubChem CID68694714
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCN1c1ccc(Cl)c2cccnc12
InChIInChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)15-11-20-9-10-22(15)14-7-6-13(19)12-5-4-8-21-16(12)14/h4-8,15,20H,9-11H2,1-3H3
InChIKeyLQNQQYAEQHMDTN-UHFFFAOYSA-N
XLogP3.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate?
The IUPAC name of tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate (CID 68694714) is tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate is CC(C)(C)OC(=O)C1CNCCN1c1ccc(Cl)c2cccnc12.
What is the InChIKey of tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate?
The InChIKey is LQNQQYAEQHMDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)15-11-20-9-10-22(15)14-7-6-13(19)12-5-4-8-21-16(12)14/h4-8,15,20H,9-11H2,1-3H3.
What are the key properties of tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate?
tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate has a molecular weight of 347.85 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-chloroquinolin-8-yl)piperazine-2-carboxylate is sourced from PubChem (CID 68694714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).