ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C24H39N3O2 — CID 123718861

About ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 123718861) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 123718861
• Molecular Formula: C24H39N3O2
• Molecular Weight: 401.60 g/mol
• Exact Mass: 401.30
• IUPAC Name: ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: C=CC(=CC)N1CCCC1C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1
• InChI: InChI=1S/C24H39N3O2/c1-4-20(5-2)27-12-7-8-22(27)19-9-13-25(14-10-19)21-16-24(17-21)11-15-26(18-24)23(28)29-6-3/h4-5,19,21-22H,1,6-18H2,2-3H3
• InChIKey: ROOFEYWXNTUVSM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 123718861) is ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is C=CC(=CC)N1CCCC1C1CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1.

What is the InChIKey of ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is ROOFEYWXNTUVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-4-20(5-2)27-12-7-8-22(27)19-9-13-25(14-10-19)21-16-24(17-21)11-15-26(18-24)23(28)29-6-3/h4-5,19,21-22H,1,6-18H2,2-3H3.

What are the key properties of ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 401.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 123718861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).