2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate

C19H31NO5 — CID 10594230

IUPAC2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC/C(=C\OC)C[C@@H]2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO5/c1-6-24-17(21)16-15-8-7-13(12-23-5)11-14(15)9-10-20(16)18(22)25-19(2,3)4/h12,14-16H,6-11H2,1-5H3/b13-12+/t14-,15+,16+/m0/s1
InChIKeyMUGYQQIDLNVDTG-JDCHRCQMSA-N
MW353.46 g/mol
LogP3.51
Rot. Bonds3

About 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate (PubChem CID 10594230) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate
PubChem CID10594230
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC/C(=C\OC)C[C@@H]2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO5/c1-6-24-17(21)16-15-8-7-13(12-23-5)11-14(15)9-10-20(16)18(22)25-19(2,3)4/h12,14-16H,6-11H2,1-5H3/b13-12+/t14-,15+,16+/m0/s1
InChIKeyMUGYQQIDLNVDTG-JDCHRCQMSA-N
XLogP3.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate (CID 10594230) is 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2CC/C(=C\OC)C[C@@H]2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate?
The InChIKey is MUGYQQIDLNVDTG-JDCHRCQMSA-N. The full InChI is InChI=1S/C19H31NO5/c1-6-24-17(21)16-15-8-7-13(12-23-5)11-14(15)9-10-20(16)18(22)25-19(2,3)4/h12,14-16H,6-11H2,1-5H3/b13-12+/t14-,15+,16+/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl (1R,4aR,6E,8aR)-6-(methoxymethylidene)-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 10594230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).