Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate

C₁₇H₂₄N₂O₃ — CID 142527789

About Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate

Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 142527789) has the molecular formula C₁₇H₂₄N₂O₃ and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate
• PubChem CID: 142527789
• Molecular Formula: C₁₇H₂₄N₂O₃
• Molecular Weight: 304.39 g/mol
• Exact Mass: 304.18
• IUPAC Name: methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate
• SMILES: C=C/C=C(\C=C)N1CCN(C(C(=O)OC)C(=O)C2CC2)CC1
• InChI: InChI=1S/C17H24N2O3/c1-4-6-14(5-2)18-9-11-19(12-10-18)15(17(21)22-3)16(20)13-7-8-13/h4-6,13,15H,1-2,7-12H2,3H3/b14-6+
• InChIKey: SEQWEZBAQVEEFT-MKMNVTDBSA-N
• XLogP: 1.38
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.39
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?

The IUPAC name of Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate (CID 142527789) is methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate.

What is the SMILES notation for Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?

The canonical SMILES for Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate is C=C/C=C(\C=C)N1CCN(C(C(=O)OC)C(=O)C2CC2)CC1.

What is the InChIKey of Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?

The InChIKey is SEQWEZBAQVEEFT-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-6-14(5-2)18-9-11-19(12-10-18)15(17(21)22-3)16(20)13-7-8-13/h4-6,13,15H,1-2,7-12H2,3H3/b14-6+.

What are the key properties of Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate?

Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 304.39 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-cyclopropyl-2-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 142527789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142527789 — identifiers, structure, computed properties (public domain)

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