tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C14H24BrNO2 — CID 156785318

IUPACtert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](Br)CC[C@@H]2C1
InChIInChI=1S/C14H24BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h10-12H,4-9H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyQJGQDGOFNZPBPL-IJLUTSLNSA-N
MW318.26 g/mol
LogP3.81
Rot. Bonds

About tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 156785318) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID156785318
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Nametert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](Br)CC[C@@H]2C1
InChIInChI=1S/C14H24BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h10-12H,4-9H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyQJGQDGOFNZPBPL-IJLUTSLNSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 82665285
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl (3S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 155732673
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 156785318) is tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](Br)CC[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QJGQDGOFNZPBPL-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h10-12H,4-9H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 318.26 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156785318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).