1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid

C15H18ClNO4 — CID 43440847

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 43440847) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 43440847
• Molecular Formula: C15H18ClNO4
• Molecular Weight: 311.77 g/mol
• Exact Mass: 311.09
• IUPAC Name: 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)C1CCCN(Cc2cc(Cl)c3c(c2)OCCO3)C1
• InChI: InChI=1S/C15H18ClNO4/c16-12-6-10(7-13-14(12)21-5-4-20-13)8-17-3-1-2-11(9-17)15(18)19/h6-7,11H,1-5,8-9H2,(H,18,19)
• InChIKey: CKHVBEZANSQHMP-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.77
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid (CID 43440847) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2cc(Cl)c3c(c2)OCCO3)C1.

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

The InChIKey is CKHVBEZANSQHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-12-6-10(7-13-14(12)21-5-4-20-13)8-17-3-1-2-11(9-17)15(18)19/h6-7,11H,1-5,8-9H2,(H,18,19).

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

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43440847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).