tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate

C16H21NO3 — CID 66337936

IUPACtert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCc2ccccc2C1=O
InChIInChI=1S/C16H21NO3/c1-11(15(19)20-16(2,3)4)17-10-9-12-7-5-6-8-13(12)14(17)18/h5-8,11H,9-10H2,1-4H3
InChIKeyQPCGCODHTYMAQK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate

tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate (PubChem CID 66337936) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
PubChem CID66337936
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCc2ccccc2C1=O
InChIInChI=1S/C16H21NO3/c1-11(15(19)20-16(2,3)4)17-10-9-12-7-5-6-8-13(12)14(17)18/h5-8,11H,9-10H2,1-4H3
InChIKeyQPCGCODHTYMAQK-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate (CID 66337936) is tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate is CC(C(=O)OC(C)(C)C)N1CCc2ccccc2C1=O.
What is the InChIKey of tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate?
The InChIKey is QPCGCODHTYMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(15(19)20-16(2,3)4)17-10-9-12-7-5-6-8-13(12)14(17)18/h5-8,11H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate?
tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoate is sourced from PubChem (CID 66337936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).