1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid

C22H25NO5 — CID 54554326

IUPAC1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCOC2c3ccccc3OCOc3ccccc32)CC1
InChIInChI=1S/C22H25NO5/c24-22(25)16-9-11-23(12-10-16)13-14-26-21-17-5-1-3-7-19(17)27-15-28-20-8-4-2-6-18(20)21/h1-8,16,21H,9-15H2,(H,24,25)
InChIKeyZMCFBFVEBPFORL-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid

1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 54554326) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid
PubChem CID54554326
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCOC2c3ccccc3OCOc3ccccc32)CC1
InChIInChI=1S/C22H25NO5/c24-22(25)16-9-11-23(12-10-16)13-14-26-21-17-5-1-3-7-19(17)27-15-28-20-8-4-2-6-18(20)21/h1-8,16,21H,9-15H2,(H,24,25)
InChIKeyZMCFBFVEBPFORL-UHFFFAOYSA-N
XLogP3.32
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid (CID 54554326) is 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCOC2c3ccccc3OCOc3ccccc32)CC1.
What is the InChIKey of 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid?
The InChIKey is ZMCFBFVEBPFORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c24-22(25)16-9-11-23(12-10-16)13-14-26-21-17-5-1-3-7-19(17)27-15-28-20-8-4-2-6-18(20)21/h1-8,16,21H,9-15H2,(H,24,25).
What are the key properties of 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid?
1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54554326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).