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

C16H18N2O2 — CID 98043320

IUPACbenzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#CC1C[C@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O2/c17-10-13-8-14-6-7-15(9-13)18(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-9,11H2/t14-,15-/m1/s1
InChIKeyZAGQLJCLLMBJEN-HUUCEWRRSA-N
MW270.33 g/mol
LogP3.09
Rot. Bonds2

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

benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 98043320) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID98043320
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namebenzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#CC1C[C@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H18N2O2/c17-10-13-8-14-6-7-15(9-13)18(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-9,11H2/t14-,15-/m1/s1
InChIKeyZAGQLJCLLMBJEN-HUUCEWRRSA-N
XLogP3.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121186589
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 98043320) is benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate is N#CC1C[C@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZAGQLJCLLMBJEN-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-10-13-8-14-6-7-15(9-13)18(14)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-15H,6-9,11H2/t14-,15-/m1/s1.
What are the key properties of benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 98043320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).