tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate

C15H19NO4 — CID 10492769

IUPACtert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate
SMILESCC(C)(C)OC(=O)CN1Cc2ccc(O)cc2CC1=O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)9-16-8-10-4-5-12(17)6-11(10)7-13(16)18/h4-6,17H,7-9H2,1-3H3
InChIKeyFPWOFVICNUVSCC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate

tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate (PubChem CID 10492769) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate
PubChem CID10492769
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate
SMILESCC(C)(C)OC(=O)CN1Cc2ccc(O)cc2CC1=O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)9-16-8-10-4-5-12(17)6-11(10)7-13(16)18/h4-6,17H,7-9H2,1-3H3
InChIKeyFPWOFVICNUVSCC-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 59595894
tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
CID 155928671
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236
tert-butyl 7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate;ethane
CID 143416855
tert-butyl (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl) carbonate
CID 67634829
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 2-(2-oxopiperazin-1-yl)acetate
CID 10584737
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
tert-butyl 2-(3-ethyl-5-hydroxyindazol-1-yl)acetate
CID 123586260
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl N-[2-(6-hydroxy-3-imino-1H-isoindol-2-yl)ethyl]carbamate
CID 137077437
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate?
The IUPAC name of tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate (CID 10492769) is tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate is CC(C)(C)OC(=O)CN1Cc2ccc(O)cc2CC1=O.
What is the InChIKey of tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate?
The InChIKey is FPWOFVICNUVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)9-16-8-10-4-5-12(17)6-11(10)7-13(16)18/h4-6,17H,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate?
tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate has a molecular weight of 277.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-hydroxy-3-oxo-1,4-dihydroisoquinolin-2-yl)acetate is sourced from PubChem (CID 10492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).