methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate

C12H15NO2 — CID 68878563

IUPACmethyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate
SMILESCOC(=O)Cc1cccc2c1CCNC2
InChIInChI=1S/C12H15NO2/c1-15-12(14)7-9-3-2-4-10-8-13-6-5-11(9)10/h2-4,13H,5-8H2,1H3
InChIKeySIOONWVJMJQSCN-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.05
Rot. Bonds2

About methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate

methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate (PubChem CID 68878563) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate
PubChem CID68878563
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate
SMILESCOC(=O)Cc1cccc2c1CCNC2
InChIInChI=1S/C12H15NO2/c1-15-12(14)7-9-3-2-4-10-8-13-6-5-11(9)10/h2-4,13H,5-8H2,1H3
InChIKeySIOONWVJMJQSCN-UHFFFAOYSA-N
XLogP1.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate?
The IUPAC name of methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate (CID 68878563) is methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate.
What is the SMILES notation for methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate?
The canonical SMILES for methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate is COC(=O)Cc1cccc2c1CCNC2.
What is the InChIKey of methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate?
The InChIKey is SIOONWVJMJQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)7-9-3-2-4-10-8-13-6-5-11(9)10/h2-4,13H,5-8H2,1H3.
What are the key properties of methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate?
methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate has a molecular weight of 205.26 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetate is sourced from PubChem (CID 68878563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).