tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C16H22BrNO2 — CID 22626861

IUPACtert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1
InChIInChI=1S/C16H22BrNO2/c1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h6-8H,9-10H2,1-5H3
InChIKeyDSWACVCHKKRBHK-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.48
Rot. Bonds

About tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 22626861) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID22626861
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1
InChIInChI=1S/C16H22BrNO2/c1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h6-8H,9-10H2,1-5H3
InChIKeyDSWACVCHKKRBHK-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 22626861) is tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(C)(C)C1.
What is the InChIKey of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is DSWACVCHKKRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-15(2,3)20-14(19)18-9-11-8-12(17)6-7-13(11)16(4,5)10-18/h6-8H,9-10H2,1-5H3.
What are the key properties of tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 22626861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).