2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate

C16H21NO5 — CID 152598881

IUPAC2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-6-5-10-7-12(14(19)21-4)13(18)8-11(10)9-17/h7-8,18H,5-6,9H2,1-4H3
InChIKeyYXCADQZYOMXEAT-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.47
Rot. Bonds1

About 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate

2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate (PubChem CID 152598881) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
PubChem CID152598881
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-6-5-10-7-12(14(19)21-4)13(18)8-11(10)9-17/h7-8,18H,5-6,9H2,1-4H3
InChIKeyYXCADQZYOMXEAT-UHFFFAOYSA-N
XLogP2.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-[[4-methoxycarbonyl-5-(methoxymethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167681959
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043
2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 121453627
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate (CID 152598881) is 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate is COC(=O)c1cc2c(cc1O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
The InChIKey is YXCADQZYOMXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-6-5-10-7-12(14(19)21-4)13(18)8-11(10)9-17/h7-8,18H,5-6,9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate?
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate is sourced from PubChem (CID 152598881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).