tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

C14H20BrNO2 — CID 137347478

IUPACtert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-16-12(11)15/h8,12,16H,4-7H2,1-3H3
InChIKeyKTQBQIFEQPIZRA-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate

tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (PubChem CID 137347478) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
PubChem CID137347478
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nametert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C2CCCCC2=CNC1Br
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-16-12(11)15/h8,12,16H,4-7H2,1-3H3
InChIKeyKTQBQIFEQPIZRA-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135394068
Isopropyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135394752
tert-Butyl 3-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carboxylate
CID 135395435
tert-Butyl 3-chloro-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135395601
tert-Butyl 3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carboxylate
CID 135397296
Ethyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 135397324
Isopropyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate
CID 137347431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate (CID 137347478) is tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is CC(C)(C)OC(=O)C1=C2CCCCC2=CNC1Br.
What is the InChIKey of tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
The InChIKey is KTQBQIFEQPIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)18-13(17)11-10-7-5-4-6-9(10)8-16-12(11)15/h8,12,16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate?
tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate has a molecular weight of 314.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2,3,5,6,7,8-hexahydroisoquinoline-4-carboxylate is sourced from PubChem (CID 137347478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).