tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H24BrNO2 — CID 135332742

IUPACtert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO2/c1-11(2)15-14-7-6-13(18)10-12(14)8-9-19(15)16(20)21-17(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3/t15-/m0/s1
InChIKeyGXEQHFJYNCMLPZ-HNNXBMFYSA-N
MW354.29 g/mol
LogP4.94
Rot. Bonds1

About tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135332742) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135332742
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nametert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO2/c1-11(2)15-14-7-6-13(18)10-12(14)8-9-19(15)16(20)21-17(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3/t15-/m0/s1
InChIKeyGXEQHFJYNCMLPZ-HNNXBMFYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135332742) is tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)[C@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GXEQHFJYNCMLPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-11(2)15-14-7-6-13(18)10-12(14)8-9-19(15)16(20)21-17(3,4)5/h6-7,10-11,15H,8-9H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135332742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).