methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate

C11H13NO2 — CID 45074001

IUPACmethyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CNCC2
InChIInChI=1S/C11H13NO2/c1-14-11(13)9-4-2-3-8-5-6-12-7-10(8)9/h2-4,12H,5-7H2,1H3
InChIKeySPBFKXXXLXRQOM-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.12
Rot. Bonds1

About methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate

methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate (PubChem CID 45074001) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
PubChem CID45074001
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1CNCC2
InChIInChI=1S/C11H13NO2/c1-14-11(13)9-4-2-3-8-5-6-12-7-10(8)9/h2-4,12H,5-7H2,1H3
InChIKeySPBFKXXXLXRQOM-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
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-8-carboxylate?
The IUPAC name of methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate (CID 45074001) is methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate.
What is the SMILES notation for methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate?
The canonical SMILES for methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate is COC(=O)c1cccc2c1CNCC2.
What is the InChIKey of methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate?
The InChIKey is SPBFKXXXLXRQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11(13)9-4-2-3-8-5-6-12-7-10(8)9/h2-4,12H,5-7H2,1H3.
What are the key properties of methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate?
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.12, 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-8-carboxylate is sourced from PubChem (CID 45074001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).