tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

C15H17NO3 — CID 101478644

IUPACtert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCc1[nH]c(=O)c2ccccc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C15H17NO3/c1-9-12(14(18)19-15(2,3)4)10-7-5-6-8-11(10)13(17)16-9/h5-8H,1-4H3,(H,16,17)
InChIKeyWUEMCYJPELAJTP-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (PubChem CID 101478644) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
PubChem CID101478644
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nametert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCc1[nH]c(=O)c2ccccc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C15H17NO3/c1-9-12(14(18)19-15(2,3)4)10-7-5-6-8-11(10)13(17)16-9/h5-8H,1-4H3,(H,16,17)
InChIKeyWUEMCYJPELAJTP-UHFFFAOYSA-N
XLogP2.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (CID 101478644) is tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is Cc1[nH]c(=O)c2ccccc2c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The InChIKey is WUEMCYJPELAJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-12(14(18)19-15(2,3)4)10-7-5-6-8-11(10)13(17)16-9/h5-8H,1-4H3,(H,16,17).
What are the key properties of tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 101478644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).