benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate

C15H16N2O2 — CID 21112384

IUPACbenzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESN#CC12CCC(CC1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C15H16N2O2/c16-11-15-8-6-13(7-9-15)17(15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyISKDIPCMWJSYSI-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.84
Rot. Bonds2

About benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate

benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 21112384) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID21112384
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Namebenzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESN#CC12CCC(CC1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C15H16N2O2/c16-11-15-8-6-13(7-9-15)17(15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyISKDIPCMWJSYSI-UHFFFAOYSA-N
XLogP2.84
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 87084643
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate
CID 155550611
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
benzyl 4-(1-cyanocyclopropyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 175563990
benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 138109916
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074

Frequently Asked Questions

What is the IUPAC name of benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 21112384) is benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate is N#CC12CCC(CC1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ISKDIPCMWJSYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-11-15-8-6-13(7-9-15)17(15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2.
What are the key properties of benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 21112384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).