methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate

C11H15NO2 — CID 70003499

IUPACmethyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1CC2CC=CC=C2CN1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-3,5,8,10,12H,4,6-7H2,1H3
InChIKeyUQDTZFWLZLFWND-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.02
Rot. Bonds1

About methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate

methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate (PubChem CID 70003499) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate
PubChem CID70003499
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1CC2CC=CC=C2CN1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-3,5,8,10,12H,4,6-7H2,1H3
InChIKeyUQDTZFWLZLFWND-UHFFFAOYSA-N
XLogP1.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate (CID 70003499) is methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate is COC(=O)C1CC2CC=CC=C2CN1.
What is the InChIKey of methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate?
The InChIKey is UQDTZFWLZLFWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-3,5,8,10,12H,4,6-7H2,1H3.
What are the key properties of methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate?
methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4,4a,5-hexahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 70003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).