ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate

C21H25N3O5 — CID 108831251

About ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831251) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
• PubChem CID: 108831251
• Molecular Formula: C21H25N3O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.18
• IUPAC Name: ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCC2COc3ccccc3O2)CC1
• InChI: InChI=1S/C21H25N3O5/c1-2-27-21(26)15-7-9-24(10-8-15)20(25)16(11-22)12-23-13-17-14-28-18-5-3-4-6-19(18)29-17/h3-6,12,15,17,23H,2,7-10,13-14H2,1H3/b16-12-
• InChIKey: NQZSSYYJMIPBJV-VBKFSLOCSA-N
• XLogP: 1.63
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate (CID 108831251) is ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCC2COc3ccccc3O2)CC1.

What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate?

The InChIKey is NQZSSYYJMIPBJV-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-27-21(26)15-7-9-24(10-8-15)20(25)16(11-22)12-23-13-17-14-28-18-5-3-4-6-19(18)29-17/h3-6,12,15,17,23H,2,7-10,13-14H2,1H3/b16-12-.

What are the key properties of ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate?

ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).