tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate

C30H35N3O6 — CID 67334558

About tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 67334558) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 67334558
• Molecular Formula: C30H35N3O6
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.25
• IUPAC Name: tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H]1CCCN1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C30H35N3O6/c1-30(2,3)39-29(37)24-7-5-15-32(24)16-19-9-11-20(12-10-19)18-38-25-8-4-6-21-22(25)17-33(28(21)36)23-13-14-26(34)31-27(23)35/h4,6,8-12,23-24H,5,7,13-18H2,1-3H3,(H,31,34,35)/t23?,24-/m1/s1
• InChIKey: DGEDAMAHZBTWQS-XMMISQBUSA-N
• XLogP: 3.33
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate (CID 67334558) is tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is DGEDAMAHZBTWQS-XMMISQBUSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-30(2,3)39-29(37)24-7-5-15-32(24)16-19-9-11-20(12-10-19)18-38-25-8-4-6-21-22(25)17-33(28(21)36)23-13-14-26(34)31-27(23)35/h4,6,8-12,23-24H,5,7,13-18H2,1-3H3,(H,31,34,35)/t23?,24-/m1/s1.

What are the key properties of tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate?

tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67334558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).