methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate

C14H19NO3 — CID 10586717

IUPACmethyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC(C)=C(C)C[C@H]2C(=O)N1C
InChIInChI=1S/C14H19NO3/c1-8-5-10-7-12(14(17)18-4)15(3)13(16)11(10)6-9(8)2/h7,10-11H,5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyODGMXINIHSVHJU-GHMZBOCLSA-N
MW249.31 g/mol
LogP1.88
Rot. Bonds1

About methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate

methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate (PubChem CID 10586717) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate
PubChem CID10586717
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC(C)=C(C)C[C@H]2C(=O)N1C
InChIInChI=1S/C14H19NO3/c1-8-5-10-7-12(14(17)18-4)15(3)13(16)11(10)6-9(8)2/h7,10-11H,5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyODGMXINIHSVHJU-GHMZBOCLSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate (CID 10586717) is methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate is COC(=O)C1=C[C@H]2CC(C)=C(C)C[C@H]2C(=O)N1C.
What is the InChIKey of methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is ODGMXINIHSVHJU-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8-5-10-7-12(14(17)18-4)15(3)13(16)11(10)6-9(8)2/h7,10-11H,5-6H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate?
methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aR)-2,6,7-trimethyl-1-oxo-4a,5,8,8a-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 10586717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).