1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid

C17H23NO5 — CID 91779862

About 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid

1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 91779862) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 91779862
• Molecular Formula: C17H23NO5
• Molecular Weight: 321.37 g/mol
• Exact Mass: 321.16
• IUPAC Name: 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
• SMILES: COc1cc2c(cc1CN1CCCC(C(=O)O)C1)OCCCO2
• InChI: InChI=1S/C17H23NO5/c1-21-14-9-16-15(22-6-3-7-23-16)8-13(14)11-18-5-2-4-12(10-18)17(19)20/h8-9,12H,2-7,10-11H2,1H3,(H,19,20)
• InChIKey: WAEXZTDKEUJMLV-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.37
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid (CID 91779862) is 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid is COc1cc2c(cc1CN1CCCC(C(=O)O)C1)OCCCO2.

What is the InChIKey of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

The InChIKey is WAEXZTDKEUJMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-21-14-9-16-15(22-6-3-7-23-16)8-13(14)11-18-5-2-4-12(10-18)17(19)20/h8-9,12H,2-7,10-11H2,1H3,(H,19,20).

What are the key properties of 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid?

1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 91779862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).