2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate

C16H25NO4 — CID 141321307

IUPAC2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)C12C=CCCC1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(19)17-10-8-12-7-5-6-9-16(12,11-17)13(18)20-4/h6,9,12H,5,7-8,10-11H2,1-4H3
InChIKeyDLCHLYGGRYBIQE-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.75
Rot. Bonds1

About 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate

2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate (PubChem CID 141321307) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate
PubChem CID141321307
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)C12C=CCCC1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(19)17-10-8-12-7-5-6-9-16(12,11-17)13(18)20-4/h6,9,12H,5,7-8,10-11H2,1-4H3
InChIKeyDLCHLYGGRYBIQE-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate with MolForge

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Related Compounds

2-tert-butyl 8a-methyl (8aR)-6-oxo-1,2,3,4,6,7,8,8a-octahydroisoquinoline-2,8a-dicarboxylate
CID 10946800
2-Ethyl 6-methyl 4-methyl-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 393311
1-O-tert-butyl 3-O-methyl 3-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-1,3-dicarboxylate
CID 163953136
1-O-tert-butyl 3-O-methyl (3S,4R)-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidine-1,3-dicarboxylate
CID 167069036
1-O-tert-butyl 3-O-methyl 5-(2-fluoropropan-2-yl)-3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 177236610
1-O-tert-butyl 3-O-methyl 5-[(E)-but-2-enyl]piperidine-1,3-dicarboxylate
CID 11403752
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 12110922
2-O-tert-butyl 6-O-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 15730583
2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 23252928
1-Tert-butyl 3-ethyl 3-(3-methylbut-2-en-1-yl)piperidine-1,3-dicarboxylate
CID 57970759
1-O-tert-butyl 3-O-ethyl (3R)-4-(3-oxo-4,6-dihydronaphthalen-6-id-1-yl)piperidine-1,3-dicarboxylate;vanadium
CID 58319152
2-(tert-Butyl) 8a-methyl 6-oxo-4,6,7,8-tetrahydroisoquinoline-2,8a(1H,3H)-dicarboxylate
CID 59214080

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate (CID 141321307) is 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate is COC(=O)C12C=CCCC1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate?
The InChIKey is DLCHLYGGRYBIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-15(2,3)21-14(19)17-10-8-12-7-5-6-9-16(12,11-17)13(18)20-4/h6,9,12H,5,7-8,10-11H2,1-4H3.
What are the key properties of 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate?
2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8a-O-methyl 1,3,4,4a,5,6-hexahydroisoquinoline-2,8a-dicarboxylate is sourced from PubChem (CID 141321307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).