tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate

C14H17NO3 — CID 53408023

IUPACtert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2ccccc2C1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10-6-4-5-7-11(10)12(16)9-15/h4-7H,8-9H2,1-3H3
InChIKeyVDWNRRPJKYCCHY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.62
Rot. Bonds

About tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 53408023) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID53408023
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2ccccc2C1
InChIInChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10-6-4-5-7-11(10)12(16)9-15/h4-7H,8-9H2,1-3H3
InChIKeyVDWNRRPJKYCCHY-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate (CID 53408023) is tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC(=O)c2ccccc2C1.
What is the InChIKey of tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is VDWNRRPJKYCCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10-6-4-5-7-11(10)12(16)9-15/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 53408023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).