2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C17H23NO5 — CID 69059960

IUPAC2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1c2cc(O)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-15(20)14-13-10-12(19)7-6-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3
InChIKeyJFXAJVSHIGHVDL-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.79
Rot. Bonds2

About 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 69059960) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID69059960
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1c2cc(O)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-15(20)14-13-10-12(19)7-6-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3
InChIKeyJFXAJVSHIGHVDL-UHFFFAOYSA-N
XLogP2.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 69059960) is 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CCOC(=O)C1c2cc(O)ccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is JFXAJVSHIGHVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-22-15(20)14-13-10-12(19)7-6-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 69059960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).