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

C13H17NO3 — CID 105496163

IUPACmethyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
SMILESCOC(=O)CC1Cc2cccc(OC)c2CN1
InChIInChI=1S/C13H17NO3/c1-16-12-5-3-4-9-6-10(7-13(15)17-2)14-8-11(9)12/h3-5,10,14H,6-8H2,1-2H3
InChIKeySBJRFHLDKJDCQF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.27
Rot. Bonds3

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

methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate (PubChem CID 105496163) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
PubChem CID105496163
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
SMILESCOC(=O)CC1Cc2cccc(OC)c2CN1
InChIInChI=1S/C13H17NO3/c1-16-12-5-3-4-9-6-10(7-13(15)17-2)14-8-11(9)12/h3-5,10,14H,6-8H2,1-2H3
InChIKeySBJRFHLDKJDCQF-UHFFFAOYSA-N
XLogP1.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 15237997
methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 105480345
3-(azetidin-1-ylmethyl)-8-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 105491573
methyl 2-(5'-methoxyspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-naphthalene]-2'-yl)acetate
CID 10108378
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
methyl 2-(4-amino-2,3-dihydro-1H-inden-2-yl)acetate
CID 105457459
methyl 2-(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 54298591
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 67469984
2-(5-methoxy-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)acetic acid
CID 84628079
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
The IUPAC name of methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate (CID 105496163) is methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate.
What is the SMILES notation for methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
The canonical SMILES for methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate is COC(=O)CC1Cc2cccc(OC)c2CN1.
What is the InChIKey of methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
The InChIKey is SBJRFHLDKJDCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-12-5-3-4-9-6-10(7-13(15)17-2)14-8-11(9)12/h3-5,10,14H,6-8H2,1-2H3.
What are the key properties of methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate has a molecular weight of 235.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate is sourced from PubChem (CID 105496163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).