methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C11H12BrNO2 — CID 139684475

IUPACmethyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2cc(Br)ccc2CN1
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)10-5-8-4-9(12)3-2-7(8)6-13-10/h2-4,10,13H,5-6H2,1H3/t10-/m1/s1
InChIKeyXRRFEMZOTNXHPJ-SNVBAGLBSA-N
MW270.13 g/mol
LogP1.64
Rot. Bonds1

About methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 139684475) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID139684475
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2cc(Br)ccc2CN1
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)10-5-8-4-9(12)3-2-7(8)6-13-10/h2-4,10,13H,5-6H2,1H3/t10-/m1/s1
InChIKeyXRRFEMZOTNXHPJ-SNVBAGLBSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
(3S)-6-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 155921000
methyl (3S)-7-hydroxy-8-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684443
methyl 6-chloro-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine-3-carboxylate
CID 160617582
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
6-bromo-3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
CID 133054244
(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896196
methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
CID 112531676
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 46900131

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 139684475) is methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2cc(Br)ccc2CN1.
What is the InChIKey of methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is XRRFEMZOTNXHPJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-15-11(14)10-5-8-4-9(12)3-2-7(8)6-13-10/h2-4,10,13H,5-6H2,1H3/t10-/m1/s1.
What are the key properties of methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 139684475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).