tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate

C14H17NO3 — CID 170917997

IUPACtert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCc2ccncc21
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)12-10-8-15-7-6-9(10)4-5-11(12)16/h6-8,12H,4-5H2,1-3H3
InChIKeyJDHSDEWUNZBRMF-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate

tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate (PubChem CID 170917997) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate
PubChem CID170917997
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)CCc2ccncc21
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)12-10-8-15-7-6-9(10)4-5-11(12)16/h6-8,12H,4-5H2,1-3H3
InChIKeyJDHSDEWUNZBRMF-UHFFFAOYSA-N
XLogP2.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate?
The IUPAC name of tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate (CID 170917997) is tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate is CC(C)(C)OC(=O)C1C(=O)CCc2ccncc21.
What is the InChIKey of tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate?
The InChIKey is JDHSDEWUNZBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)12-10-8-15-7-6-9(10)4-5-11(12)16/h6-8,12H,4-5H2,1-3H3.
What are the key properties of tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate?
tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate is sourced from PubChem (CID 170917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).