tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate

C14H19NO2 — CID 65263159

IUPACtert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-9-15-8-10-6-4-5-7-11(10)12/h4-7,12,15H,8-9H2,1-3H3
InChIKeyKYSSUBYNEALTEJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate

tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate (PubChem CID 65263159) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate
PubChem CID65263159
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-9-15-8-10-6-4-5-7-11(10)12/h4-7,12,15H,8-9H2,1-3H3
InChIKeyKYSSUBYNEALTEJ-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate (CID 65263159) is tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate is CC(C)(C)OC(=O)C1CNCc2ccccc21.
What is the InChIKey of tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
The InChIKey is KYSSUBYNEALTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-9-15-8-10-6-4-5-7-11(10)12/h4-7,12,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate?
tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 65263159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).