tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H19NO3 — CID 22335239

IUPACtert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C=O)cccc2C1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6,10H,7-9H2,1-3H3
InChIKeyQWUSESRHYCFCOW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22335239) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22335239
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C=O)cccc2C1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6,10H,7-9H2,1-3H3
InChIKeyQWUSESRHYCFCOW-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22335239) is tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C=O)cccc2C1.
What is the InChIKey of tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QWUSESRHYCFCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22335239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).