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

C12H14BrNO2 — CID 86335904

IUPACethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1NCCc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3/t11-/m1/s1
InChIKeyYFUPIRKWBYJEDY-LLVKDONJSA-N
MW284.15 g/mol
LogP2.20
Rot. Bonds2

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

ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 86335904) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID86335904
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCCOC(=O)[C@@H]1NCCc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3/t11-/m1/s1
InChIKeyYFUPIRKWBYJEDY-LLVKDONJSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 86335904) is ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CCOC(=O)[C@@H]1NCCc2cc(Br)ccc21.
What is the InChIKey of ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is YFUPIRKWBYJEDY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 284.15 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 86335904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).