2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid

C16H19NO3 — CID 82063019

IUPAC2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)n1ccc2cc(C(C)(C)C)ccc2c1=O
InChIInChI=1S/C16H19NO3/c1-10(15(19)20)17-8-7-11-9-12(16(2,3)4)5-6-13(11)14(17)18/h5-10H,1-4H3,(H,19,20)
InChIKeyCXNBQAQYZJIGND-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.94
Rot. Bonds2

About 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid

2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid (PubChem CID 82063019) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
PubChem CID82063019
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)n1ccc2cc(C(C)(C)C)ccc2c1=O
InChIInChI=1S/C16H19NO3/c1-10(15(19)20)17-8-7-11-9-12(16(2,3)4)5-6-13(11)14(17)18/h5-10H,1-4H3,(H,19,20)
InChIKeyCXNBQAQYZJIGND-UHFFFAOYSA-N
XLogP2.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid (CID 82063019) is 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid is CC(C(=O)O)n1ccc2cc(C(C)(C)C)ccc2c1=O.
What is the InChIKey of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid?
The InChIKey is CXNBQAQYZJIGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(15(19)20)17-8-7-11-9-12(16(2,3)4)5-6-13(11)14(17)18/h5-10H,1-4H3,(H,19,20).
What are the key properties of 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid?
2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-1-oxoisoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 82063019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).