ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate

C24H38N3O8P — CID 87455469

About ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate (PubChem CID 87455469) has the molecular formula C24H38N3O8P and a molecular weight of 527.56 g/mol. Its IUPAC name is ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate
• PubChem CID: 87455469
• Molecular Formula: C24H38N3O8P
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.24
• IUPAC Name: ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(NC(=O)OC(C)(C)C)c2ccc(P(=O)(OCC)OCC)cc2)CC1
• InChI: InChI=1S/C24H38N3O8P/c1-7-32-23(30)27-16-14-26(15-17-27)21(28)20(25-22(29)35-24(4,5)6)18-10-12-19(13-11-18)36(31,33-8-2)34-9-3/h10-13,20H,7-9,14-17H2,1-6H3,(H,25,29)
• InChIKey: FKWRXTTYOFJRNI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate (CID 87455469) is ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(NC(=O)OC(C)(C)C)c2ccc(P(=O)(OCC)OCC)cc2)CC1.

What is the InChIKey of ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate?

The InChIKey is FKWRXTTYOFJRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N3O8P/c1-7-32-23(30)27-16-14-26(15-17-27)21(28)20(25-22(29)35-24(4,5)6)18-10-12-19(13-11-18)36(31,33-8-2)34-9-3/h10-13,20H,7-9,14-17H2,1-6H3,(H,25,29).

What are the key properties of ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 527.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 87455469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).