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

C11H13NO2 — CID 4685119

IUPACmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
InChIKeyYTNGWXICCHJHKA-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.87
Rot. Bonds1

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

methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 4685119) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID4685119
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3
InChIKeyYTNGWXICCHJHKA-UHFFFAOYSA-N
XLogP0.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 4685119) is methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is YTNGWXICCHJHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3.
What are the key properties of methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 4685119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).