2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate

C16H23NO5 — CID 10946800

IUPAC2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)[C@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-8-6-11-9-12(18)5-7-16(11,10-17)13(19)21-4/h9H,5-8,10H2,1-4H3/t16-/m0/s1
InChIKeyDEMROIUOHAMDAU-INIZCTEOSA-N
MW309.36 g/mol
LogP2.08
Rot. Bonds1

About 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate

2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate (PubChem CID 10946800) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate
PubChem CID10946800
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)[C@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-8-6-11-9-12(18)5-7-16(11,10-17)13(19)21-4/h9H,5-8,10H2,1-4H3/t16-/m0/s1
InChIKeyDEMROIUOHAMDAU-INIZCTEOSA-N
XLogP2.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate (CID 10946800) is 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate is COC(=O)[C@]12CCC(=O)C=C1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate?
The InChIKey is DEMROIUOHAMDAU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-8-6-11-9-12(18)5-7-16(11,10-17)13(19)21-4/h9H,5-8,10H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate?
2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8a-O-methyl (8aR)-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-2,8a-dicarboxylate is sourced from PubChem (CID 10946800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).