tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate

C29H40N4O6 — CID 167190482

About tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate

tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 167190482) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 167190482
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate
• SMILES: CN(C(=O)c1ccc(N2CCC(CN3CCC(C(=O)OC(C)(C)C)CC3)C2)cc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C29H40N4O6/c1-29(2,3)39-28(38)20-10-12-32(13-11-20)16-19-9-14-33(17-19)22-5-6-23(21(15-22)18-34)27(37)31(4)24-7-8-25(35)30-26(24)36/h5-6,15,18-20,24H,7-14,16-17H2,1-4H3,(H,30,35,36)
• InChIKey: AAJDRFYTWAAING-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate (CID 167190482) is tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate is CN(C(=O)c1ccc(N2CCC(CN3CCC(C(=O)OC(C)(C)C)CC3)C2)cc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate?

The InChIKey is AAJDRFYTWAAING-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-29(2,3)39-28(38)20-10-12-32(13-11-20)16-19-9-14-33(17-19)22-5-6-23(21(15-22)18-34)27(37)31(4)24-7-8-25(35)30-26(24)36/h5-6,15,18-20,24H,7-14,16-17H2,1-4H3,(H,30,35,36).

What are the key properties of tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate?

tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[1-[4-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-3-formylphenyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 167190482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).