7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate

C16H21NO4 — CID 167735324

IUPAC7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC(C)(C)C)CNCC2
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-8-11-9-17-6-5-10(11)7-12(13)14(18)20-4/h7-8,17H,5-6,9H2,1-4H3
InChIKeyBFUCWMCIWGGYLV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.07
Rot. Bonds2

About 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate

7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate (PubChem CID 167735324) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
PubChem CID167735324
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC(C)(C)C)CNCC2
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-8-11-9-17-6-5-10(11)7-12(13)14(18)20-4/h7-8,17H,5-6,9H2,1-4H3
InChIKeyBFUCWMCIWGGYLV-UHFFFAOYSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 52987735
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774
methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
CID 56777020
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
tert-butyl 3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142433320
methyl 2-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
CID 141442013
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 170899608
tert-butyl N-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)carbamate
CID 83825841
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate (CID 167735324) is 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate is COC(=O)c1cc2c(cc1C(=O)OC(C)(C)C)CNCC2.
What is the InChIKey of 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate?
The InChIKey is BFUCWMCIWGGYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)13-8-11-9-17-6-5-10(11)7-12(13)14(18)20-4/h7-8,17H,5-6,9H2,1-4H3.
What are the key properties of 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate?
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate is sourced from PubChem (CID 167735324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).