tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate

C18H27N3O2 — CID 21070954

IUPACtert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CNCC3)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-7-8-19-13-15(14)16/h4-6,19H,7-13H2,1-3H3
InChIKeyWFDJZTQNOUIKPB-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate

tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate (PubChem CID 21070954) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
PubChem CID21070954
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2CNCC3)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-7-8-19-13-15(14)16/h4-6,19H,7-13H2,1-3H3
InChIKeyWFDJZTQNOUIKPB-UHFFFAOYSA-N
XLogP2.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(3,4-dihydroisoquinolin-5-yl)piperazine-1-carboxylate
CID 89499905
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-[1-[(4-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinazolin-5-yl]piperazine-1-carboxylate
CID 69114931
tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
CID 170979759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate (CID 21070954) is tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2CNCC3)CC1.
What is the InChIKey of tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate?
The InChIKey is WFDJZTQNOUIKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-7-8-19-13-15(14)16/h4-6,19H,7-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21070954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).