tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate

C15H20BrNO2 — CID 57420571

IUPACtert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCC(C)(C)OC(=O)CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)10-17-7-6-11-8-13(16)5-4-12(11)9-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyPKIXJWUOBLIUNE-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate

tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate (PubChem CID 57420571) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate
PubChem CID57420571
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nametert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate
SMILESCC(C)(C)OC(=O)CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)10-17-7-6-11-8-13(16)5-4-12(11)9-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyPKIXJWUOBLIUNE-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The IUPAC name of tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate (CID 57420571) is tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate is CC(C)(C)OC(=O)CN1CCc2cc(Br)ccc2C1.
What is the InChIKey of tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
The InChIKey is PKIXJWUOBLIUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)10-17-7-6-11-8-13(16)5-4-12(11)9-17/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate?
tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate has a molecular weight of 326.23 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 57420571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).