methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate

C16H21NO2 — CID 129394412

IUPACmethyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-19-16(18)13-9-14-7-8-15(10-13)17(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13?,14-,15+
InChIKeyBZZQILCSEHKVBQ-GOOCMWNKSA-N
MW259.35 g/mol
LogP2.60
Rot. Bonds3

About methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 129394412) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID129394412
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO2/c1-19-16(18)13-9-14-7-8-15(10-13)17(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13?,14-,15+
InChIKeyBZZQILCSEHKVBQ-GOOCMWNKSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
CID 171938309
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969
(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 70099398
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 129394412) is methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BZZQILCSEHKVBQ-GOOCMWNKSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-16(18)13-9-14-7-8-15(10-13)17(14)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13?,14-,15+.
What are the key properties of methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 129394412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).