ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C23H29NO5 — CID 42526806

About ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 42526806) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• PubChem CID: 42526806
• Molecular Formula: C23H29NO5
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.20
• IUPAC Name: ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)C2=C(C)OCCO2)C1
• InChI: InChI=1S/C23H29NO5/c1-3-27-22(26)23(12-7-11-19-9-5-4-6-10-19)13-8-14-24(17-23)21(25)20-18(2)28-15-16-29-20/h4-7,9-11H,3,8,12-17H2,1-2H3/b11-7+/t23-/m0/s1
• InChIKey: WJWZXJHKZGXLIY-BVRWQAIYSA-N
• XLogP: 3.54
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 42526806) is ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)C2=C(C)OCCO2)C1.

What is the InChIKey of ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The InChIKey is WJWZXJHKZGXLIY-BVRWQAIYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-3-27-22(26)23(12-7-11-19-9-5-4-6-10-19)13-8-14-24(17-23)21(25)20-18(2)28-15-16-29-20/h4-7,9-11H,3,8,12-17H2,1-2H3/b11-7+/t23-/m0/s1.

What are the key properties of ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 42526806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).