methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C12H15NO2 — CID 67096009

IUPACmethyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(C)cc2CN1
InChIInChI=1S/C12H15NO2/c1-8-3-4-9-6-11(12(14)15-2)13-7-10(9)5-8/h3-5,11,13H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyMBALBKSNAGPVHQ-LLVKDONJSA-N
MW205.26 g/mol
LogP1.18
Rot. Bonds1

About methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 67096009) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID67096009
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccc(C)cc2CN1
InChIInChI=1S/C12H15NO2/c1-8-3-4-9-6-11(12(14)15-2)13-7-10(9)5-8/h3-5,11,13H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyMBALBKSNAGPVHQ-LLVKDONJSA-N
XLogP1.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 67096009) is methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccc(C)cc2CN1.
What is the InChIKey of methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is MBALBKSNAGPVHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-3-4-9-6-11(12(14)15-2)13-7-10(9)5-8/h3-5,11,13H,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 67096009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).