[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride

C15H19Cl2NO2 — CID 14762758

IUPAC[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
SMILESCl.O=C(Cl)OC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C15H18ClNO2.ClH/c16-15(18)19-14-8-12-6-7-13(9-14)17(12)10-11-4-2-1-3-5-11;/h1-5,12-14H,6-10H2;1H/t12-,13+,14?;
InChIKeyYMOAIHQXUYSPPI-LIWIJTDLSA-N
MW316.23 g/mol
LogP3.98
Rot. Bonds3

About [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride

[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride (PubChem CID 14762758) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride.

Molecular Properties

Compound Name[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
PubChem CID14762758
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
SMILESCl.O=C(Cl)OC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C15H18ClNO2.ClH/c16-15(18)19-14-8-12-6-7-13(9-14)17(12)10-11-4-2-1-3-5-11;/h1-5,12-14H,6-10H2;1H/t12-,13+,14?;
InChIKeyYMOAIHQXUYSPPI-LIWIJTDLSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762809
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) carbonochloridate
CID 14762754
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 14403219

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride?
The IUPAC name of [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride (CID 14762758) is [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride.
What is the SMILES notation for [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride?
The canonical SMILES for [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride is Cl.O=C(Cl)OC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride?
The InChIKey is YMOAIHQXUYSPPI-LIWIJTDLSA-N. The full InChI is InChI=1S/C15H18ClNO2.ClH/c16-15(18)19-14-8-12-6-7-13(9-14)17(12)10-11-4-2-1-3-5-11;/h1-5,12-14H,6-10H2;1H/t12-,13+,14?;.
What are the key properties of [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride?
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride has a molecular weight of 316.23 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride is sourced from PubChem (CID 14762758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).