[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate

C23H25NO5 — CID 70100789

IUPAC[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCN(CCC=C2c3ccccc3OCOc3ccccc32)C1
InChIInChI=1S/C23H25NO5/c25-23(26)29-17-7-5-13-24(15-17)14-6-10-18-19-8-1-3-11-21(19)27-16-28-22-12-4-2-9-20(18)22/h1-4,8-12,17H,5-7,13-16H2,(H,25,26)/t17-/m1/s1
InChIKeyWXBLJXVEKJPOJF-QGZVFWFLSA-N
MW395.46 g/mol
LogP4.40
Rot. Bonds4

About [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate

[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate (PubChem CID 70100789) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
PubChem CID70100789
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCN(CCC=C2c3ccccc3OCOc3ccccc32)C1
InChIInChI=1S/C23H25NO5/c25-23(26)29-17-7-5-13-24(15-17)14-6-10-18-19-8-1-3-11-21(19)27-16-28-22-12-4-2-9-20(18)22/h1-4,8-12,17H,5-7,13-16H2,(H,25,26)/t17-/m1/s1
InChIKeyWXBLJXVEKJPOJF-QGZVFWFLSA-N
XLogP4.40
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate (CID 70100789) is [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate is O=C(O)O[C@@H]1CCCN(CCC=C2c3ccccc3OCOc3ccccc32)C1.
What is the InChIKey of [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate?
The InChIKey is WXBLJXVEKJPOJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25NO5/c25-23(26)29-17-7-5-13-24(15-17)14-6-10-18-19-8-1-3-11-21(19)27-16-28-22-12-4-2-9-20(18)22/h1-4,8-12,17H,5-7,13-16H2,(H,25,26)/t17-/m1/s1.
What are the key properties of [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate?
[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate has a molecular weight of 395.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70100789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).