2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate

C27H29FN4O6 — CID 140817422

About 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate

2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate (PubChem CID 140817422) has the molecular formula C27H29FN4O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
• PubChem CID: 140817422
• Molecular Formula: C27H29FN4O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate
• SMILES: [2H][C@@]1(N2Cc3c(NCc4cc(OCCOC(=O)N5CCCC5)ccc4F)cccc3C2=O)CCC(=O)NC1=O
• InChI: InChI=1S/C27H29FN4O6/c28-21-7-6-18(37-12-13-38-27(36)31-10-1-2-11-31)14-17(21)15-29-22-5-3-4-19-20(22)16-32(26(19)35)23-8-9-24(33)30-25(23)34/h3-7,14,23,29H,1-2,8-13,15-16H2,(H,30,33,34)/t23-/m1/s1/i23D
• InChIKey: LYQHVZZGIXVOJU-ONSOOCHESA-N
• XLogP: 2.81
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate?

The IUPAC name of 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate (CID 140817422) is 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate.

What is the SMILES notation for 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate?

The canonical SMILES for 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate is [2H][C@@]1(N2Cc3c(NCc4cc(OCCOC(=O)N5CCCC5)ccc4F)cccc3C2=O)CCC(=O)NC1=O.

What is the InChIKey of 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate?

The InChIKey is LYQHVZZGIXVOJU-ONSOOCHESA-N. The full InChI is InChI=1S/C27H29FN4O6/c28-21-7-6-18(37-12-13-38-27(36)31-10-1-2-11-31)14-17(21)15-29-22-5-3-4-19-20(22)16-32(26(19)35)23-8-9-24(33)30-25(23)34/h3-7,14,23,29H,1-2,8-13,15-16H2,(H,30,33,34)/t23-/m1/s1/i23D.

What are the key properties of 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate?

2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]-4-fluorophenoxy]ethyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 140817422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).