[4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H41N3O5 — CID 123772490

About [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123772490) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 123772490
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: Cc1ccc(CN2CCC(N3CCC(c4ccc(OC(=O)C(C)NC(=O)OC(C)(C)C)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C31H41N3O5/c1-21-6-8-23(9-7-21)20-34-19-16-27(28(34)35)33-17-14-25(15-18-33)24-10-12-26(13-11-24)38-29(36)22(2)32-30(37)39-31(3,4)5/h6-13,22,25,27H,14-20H2,1-5H3,(H,32,37)
• InChIKey: IBIOXDASUDTLTP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123772490) is [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(CN2CCC(N3CCC(c4ccc(OC(=O)C(C)NC(=O)OC(C)(C)C)cc4)CC3)C2=O)cc1.

What is the InChIKey of [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is IBIOXDASUDTLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-21-6-8-23(9-7-21)20-34-19-16-27(28(34)35)33-17-14-25(15-18-33)24-10-12-26(13-11-24)38-29(36)22(2)32-30(37)39-31(3,4)5/h6-13,22,25,27H,14-20H2,1-5H3,(H,32,37).

What are the key properties of [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 535.69 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123772490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).