methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

C12H15NO2 — CID 10081671

IUPACmethyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1NCCc2ccccc21
InChIInChI=1S/C12H15NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-8H2,1H3/t11-/m1/s1
InChIKeyZYKBDGYQTKXXTM-LLVKDONJSA-N
MW205.26 g/mol
LogP1.44
Rot. Bonds2

About methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate

methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate (PubChem CID 10081671) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
PubChem CID10081671
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1NCCc2ccccc21
InChIInChI=1S/C12H15NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-8H2,1H3/t11-/m1/s1
InChIKeyZYKBDGYQTKXXTM-LLVKDONJSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate (CID 10081671) is methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate is COC(=O)C[C@H]1NCCc2ccccc21.
What is the InChIKey of methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
The InChIKey is ZYKBDGYQTKXXTM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11,13H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate?
methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate has a molecular weight of 205.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate is sourced from PubChem (CID 10081671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).