tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H23BrClN3O2 — CID 124564946

IUPACtert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(=NNc1ccc(Br)cc1Cl)C2
InChIInChI=1S/C18H23BrClN3O2/c1-18(2,3)25-17(24)23-13-5-6-14(23)10-12(9-13)21-22-16-7-4-11(19)8-15(16)20/h4,7-8,13-14,22H,5-6,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyASXXOSGLVWJPOI-KBPBESRZSA-N
MW428.76 g/mol
LogP5.43
Rot. Bonds2

About tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 124564946) has the molecular formula C18H23BrClN3O2 and a molecular weight of 428.76 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID124564946
Molecular FormulaC18H23BrClN3O2
Molecular Weight428.76 g/mol
Exact Mass427.07
IUPAC Nametert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(=NNc1ccc(Br)cc1Cl)C2
InChIInChI=1S/C18H23BrClN3O2/c1-18(2,3)25-17(24)23-13-5-6-14(23)10-12(9-13)21-22-16-7-4-11(19)8-15(16)20/h4,7-8,13-14,22H,5-6,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyASXXOSGLVWJPOI-KBPBESRZSA-N
XLogP5.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 118261018
ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate
CID 58092199
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
N-(4-bromo-2-chlorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788356
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 124564946) is tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(=NNc1ccc(Br)cc1Cl)C2.
What is the InChIKey of tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ASXXOSGLVWJPOI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23BrClN3O2/c1-18(2,3)25-17(24)23-13-5-6-14(23)10-12(9-13)21-22-16-7-4-11(19)8-15(16)20/h4,7-8,13-14,22H,5-6,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 428.76 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 124564946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).