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

C12H16ClNO2 — CID 6603637

IUPACethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2ccccc2CN1.Cl
InChIInChI=1S/C12H15NO2.ClH/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;1H
InChIKeyGKLWWGAFDIKVQY-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.69
Rot. Bonds2

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

ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 6603637) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID6603637
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2ccccc2CN1.Cl
InChIInChI=1S/C12H15NO2.ClH/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;1H
InChIKeyGKLWWGAFDIKVQY-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.69
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;hydrochloride?
The IUPAC name of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (CID 6603637) is ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is CCOC(=O)C1Cc2ccccc2CN1.Cl.
What is the InChIKey of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is GKLWWGAFDIKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/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;1H.
What are the key properties of ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.69, 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;hydrochloride is sourced from PubChem (CID 6603637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).