tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H26BrNO4 — CID 101422691

IUPACtert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)CC1c2cc(Br)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO4/c1-12(2)24-17(22)11-16-15-10-14(20)7-6-13(15)8-9-21(16)18(23)25-19(3,4)5/h6-7,10,12,16H,8-9,11H2,1-5H3
InChIKeyXBNJOWZTTIAEME-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 101422691) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID101422691
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Nametert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)OC(=O)CC1c2cc(Br)ccc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO4/c1-12(2)24-17(22)11-16-15-10-14(20)7-6-13(15)8-9-21(16)18(23)25-19(3,4)5/h6-7,10,12,16H,8-9,11H2,1-5H3
InChIKeyXBNJOWZTTIAEME-UHFFFAOYSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 101422691) is tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)OC(=O)CC1c2cc(Br)ccc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XBNJOWZTTIAEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-12(2)24-17(22)11-16-15-10-14(20)7-6-13(15)8-9-21(16)18(23)25-19(3,4)5/h6-7,10,12,16H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 101422691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).