2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate

C17H21NO4 — CID 10566359

IUPAC2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1=Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)14-10-12-8-6-7-9-13(12)11-18(14)16(20)22-17(2,3)4/h6-10H,5,11H2,1-4H3
InChIKeyKZBYOKMQBXTJRR-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.34
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate (PubChem CID 10566359) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate
PubChem CID10566359
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1=Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-5-21-15(19)14-10-12-8-6-7-9-13(12)11-18(14)16(20)22-17(2,3)4/h6-10H,5,11H2,1-4H3
InChIKeyKZBYOKMQBXTJRR-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate (CID 10566359) is 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1=Cc2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is KZBYOKMQBXTJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-21-15(19)14-10-12-8-6-7-9-13(12)11-18(14)16(20)22-17(2,3)4/h6-10H,5,11H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl 1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 10566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).