5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C13H17NO3 — CID 66010331

IUPAC5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCCOc1cccc2c1CC(C)NC2C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-17-11-6-4-5-9-10(11)7-8(2)14-12(9)13(15)16/h4-6,8,12,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyFHDQQEMXWFLTCV-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.75
Rot. Bonds3

About 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 66010331) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID66010331
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESCCOc1cccc2c1CC(C)NC2C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-17-11-6-4-5-9-10(11)7-8(2)14-12(9)13(15)16/h4-6,8,12,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyFHDQQEMXWFLTCV-UHFFFAOYSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 66010331) is 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is CCOc1cccc2c1CC(C)NC2C(=O)O.
What is the InChIKey of 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is FHDQQEMXWFLTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-11-6-4-5-9-10(11)7-8(2)14-12(9)13(15)16/h4-6,8,12,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 66010331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).