tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

C14H19NO3 — CID 135397296

IUPACtert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-15-12(11)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHWPYIYAPKDLDLQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (PubChem CID 135397296) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
PubChem CID135397296
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-15-12(11)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHWPYIYAPKDLDLQ-UHFFFAOYSA-N
XLogP2.21
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 356113
Ethyl 3-oxo-2,3-dihydroisoquinoline-4-carboxylate
CID 90412530
methyl 4-(2,2-dimethylpropyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 91294486
Methyl 3-hydroxyisoquinoline-4-carboxylate
CID 131454067
ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
CID 66490176
Methyl 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 119054659
methyl 6-oxo-1H,3H,4H,6H,7H-pyrano[3,4-c]pyridine-5-carboxylate
CID 131444289
Tert-butyl 2-methyl-3-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
CID 134100258
Isopropyl 3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395311
Isopropyl 3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
CID 135395566
tert-Butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135395601
tert-Butyl 3-oxo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135396047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (CID 135397296) is tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is CC(C)(C)OC(=O)c1c2c(c[nH]c1=O)CCCC2.
What is the InChIKey of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The InChIKey is HWPYIYAPKDLDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-15-12(11)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 135397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).