tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C16H23NO4 — CID 74600462

IUPACtert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOc1cc2c(cc1OC)CC(C(=O)OC(C)(C)C)NC2
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(18)12-6-10-7-13(19-4)14(20-5)8-11(10)9-17-12/h7-8,12,17H,6,9H2,1-5H3
InChIKeyJSPJLGNGNOQHCF-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 74600462) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID74600462
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCOc1cc2c(cc1OC)CC(C(=O)OC(C)(C)C)NC2
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(18)12-6-10-7-13(19-4)14(20-5)8-11(10)9-17-12/h7-8,12,17H,6,9H2,1-5H3
InChIKeyJSPJLGNGNOQHCF-UHFFFAOYSA-N
XLogP2.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 74600462) is tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is COc1cc2c(cc1OC)CC(C(=O)OC(C)(C)C)NC2.
What is the InChIKey of tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is JSPJLGNGNOQHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(18)12-6-10-7-13(19-4)14(20-5)8-11(10)9-17-12/h7-8,12,17H,6,9H2,1-5H3.
What are the key properties of tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 74600462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).