[(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

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Related Compounds

[1-[3-(9-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-3-yl] hydrogen carbonate
CID 70195877
3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid
CID 23301329
1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid
CID 50852373
[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate
CID 67768646
5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
CID 23301330
1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]piperidine-3-carboxylic acid
CID 18799327
ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
CID 57216725
[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate
CID 70204079
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid
CID 23301333
1-[3-(3-chlorobenzo[d][1,3]benzodioxocin-5-ylidene)propyl]-4-methylpiperazine
CID 70101507
3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
CID 67789768

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).