[3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate

C10H14N2O3 — CID 142656302

IUPAC[3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate
SMILESN#CCC1CC2CCC(C1)N2OC(=O)O
InChIInChI=1S/C10H14N2O3/c11-4-3-7-5-8-1-2-9(6-7)12(8)15-10(13)14/h7-9H,1-3,5-6H2,(H,13,14)
InChIKeyNJCGXIVWBDGASU-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.75
Rot. Bonds2

About [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate

[3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate (PubChem CID 142656302) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate
PubChem CID142656302
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name[3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate
SMILESN#CCC1CC2CCC(C1)N2OC(=O)O
InChIInChI=1S/C10H14N2O3/c11-4-3-7-5-8-1-2-9(6-7)12(8)15-10(13)14/h7-9H,1-3,5-6H2,(H,13,14)
InChIKeyNJCGXIVWBDGASU-UHFFFAOYSA-N
XLogP1.75
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate?
The IUPAC name of [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate (CID 142656302) is [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate.
What is the SMILES notation for [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate?
The canonical SMILES for [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate is N#CCC1CC2CCC(C1)N2OC(=O)O.
What is the InChIKey of [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate?
The InChIKey is NJCGXIVWBDGASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c11-4-3-7-5-8-1-2-9(6-7)12(8)15-10(13)14/h7-9H,1-3,5-6H2,(H,13,14).
What are the key properties of [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate?
[3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate has a molecular weight of 210.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-8-azabicyclo[3.2.1]octan-8-yl] hydrogen carbonate is sourced from PubChem (CID 142656302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).