ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C12H15NO2 — CID 652898

IUPACethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-6,11,13H,2,7-8H2,1H3
InChIKeyRGHMPTHWVVRXHW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.26
Rot. Bonds2

About ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 652898) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID652898
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-6,11,13H,2,7-8H2,1H3
InChIKeyRGHMPTHWVVRXHW-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 652898) is ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is RGHMPTHWVVRXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-6,11,13H,2,7-8H2,1H3.
What are the key properties of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 652898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).