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

C17H23NO5 — CID 18394395

IUPAC2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-15(20)14-9-11-6-7-13(19)8-12(11)10-18(14)16(21)23-17(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3/t14-/m0/s1
InChIKeyBIBBEZSQLIJAGX-AWEZNQCLSA-N
MW321.37 g/mol
LogP2.62
Rot. Bonds2

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

2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 18394395) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID18394395
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-22-15(20)14-9-11-6-7-13(19)8-12(11)10-18(14)16(21)23-17(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3/t14-/m0/s1
InChIKeyBIBBEZSQLIJAGX-AWEZNQCLSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 158490395
tert-butyl (3R)-3-[[(2S)-1-(diethylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426376
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
tert-butyl (3R)-3-[[(2S)-1-(dipropylamino)-3-methylbutan-2-yl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153426338
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 68715090

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 18394395) is 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is BIBBEZSQLIJAGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-22-15(20)14-9-11-6-7-13(19)8-12(11)10-18(14)16(21)23-17(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.62, 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 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 18394395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).