tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H19NO3 — CID 10562576

IUPACtert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeySVWCQVGJRNYYBX-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10562576) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10562576
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeySVWCQVGJRNYYBX-UHFFFAOYSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10562576) is tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SVWCQVGJRNYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10562576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).