tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate

C19H28BrNO2 — CID 135332779

IUPACtert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)C1c2ccc(Br)cc2C(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO2/c1-12(2)16-14-9-8-13(20)10-15(14)19(6,7)11-21(16)17(22)23-18(3,4)5/h8-10,12,16H,11H2,1-7H3
InChIKeyXHYUFHDXURLHNY-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.67
Rot. Bonds1

About tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 135332779) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID135332779
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC Nametert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)C1c2ccc(Br)cc2C(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO2/c1-12(2)16-14-9-8-13(20)10-15(14)19(6,7)11-21(16)17(22)23-18(3,4)5/h8-10,12,16H,11H2,1-7H3
InChIKeyXHYUFHDXURLHNY-UHFFFAOYSA-N
XLogP5.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332775
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
CID 162341916
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 12000035
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 118387294
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 150909685
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
CID 82490367
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate (CID 135332779) is tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate is CC(C)C1c2ccc(Br)cc2C(C)(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is XHYUFHDXURLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO2/c1-12(2)16-14-9-8-13(20)10-15(14)19(6,7)11-21(16)17(22)23-18(3,4)5/h8-10,12,16H,11H2,1-7H3.
What are the key properties of tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 135332779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).