ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate

C13H17NO2 — CID 71247521

IUPACethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate
SMILESCCOC(=O)Cc1cccc2c1CNCC2
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)8-11-5-3-4-10-6-7-14-9-12(10)11/h3-5,14H,2,6-9H2,1H3
InChIKeyDRQFYPQPLKNFKG-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.44
Rot. Bonds3

About ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate

ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate (PubChem CID 71247521) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate
PubChem CID71247521
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate
SMILESCCOC(=O)Cc1cccc2c1CNCC2
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)8-11-5-3-4-10-6-7-14-9-12(10)11/h3-5,14H,2,6-9H2,1H3
InChIKeyDRQFYPQPLKNFKG-UHFFFAOYSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate?
The IUPAC name of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate (CID 71247521) is ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate.
What is the SMILES notation for ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate?
The canonical SMILES for ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate is CCOC(=O)Cc1cccc2c1CNCC2.
What is the InChIKey of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate?
The InChIKey is DRQFYPQPLKNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)8-11-5-3-4-10-6-7-14-9-12(10)11/h3-5,14H,2,6-9H2,1H3.
What are the key properties of ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate?
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate has a molecular weight of 219.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetate is sourced from PubChem (CID 71247521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).