tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate

C19H29NO2 — CID 140721674

IUPACtert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CN(C(C)(C)C)CC2
InChIInChI=1S/C19H29NO2/c1-18(2,3)20-10-9-15-8-7-14(11-16(15)13-20)12-17(21)22-19(4,5)6/h7-8,11H,9-10,12-13H2,1-6H3
InChIKeyUHOUPGPFQZXWCD-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate

tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate (PubChem CID 140721674) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate
PubChem CID140721674
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nametert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)CN(C(C)(C)C)CC2
InChIInChI=1S/C19H29NO2/c1-18(2,3)20-10-9-15-8-7-14(11-16(15)13-20)12-17(21)22-19(4,5)6/h7-8,11H,9-10,12-13H2,1-6H3
InChIKeyUHOUPGPFQZXWCD-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate?
The IUPAC name of tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate (CID 140721674) is tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)CN(C(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate?
The InChIKey is UHOUPGPFQZXWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18(2,3)20-10-9-15-8-7-14(11-16(15)13-20)12-17(21)22-19(4,5)6/h7-8,11H,9-10,12-13H2,1-6H3.
What are the key properties of tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate?
tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate has a molecular weight of 303.45 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate is sourced from PubChem (CID 140721674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).