2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C17H23NO5 — CID 124566758

IUPAC2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-15(20)14-13-7-6-12(19)10-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3/t14-/m1/s1
InChIKeyHOPREPHTFMBXEI-CQSZACIVSA-N
MW321.37 g/mol
LogP2.79
Rot. Bonds2

About 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 124566758) 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 (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID124566758
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-15(20)14-13-7-6-12(19)10-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3/t14-/m1/s1
InChIKeyHOPREPHTFMBXEI-CQSZACIVSA-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

Analyze 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171954
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 175237760

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 124566758) is 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CCOC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is HOPREPHTFMBXEI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-22-15(20)14-13-7-6-12(19)10-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl (1R)-6-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 (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 124566758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).