tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate

C25H33N5O8 — CID 165383524

About tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate (PubChem CID 165383524) has the molecular formula C25H33N5O8 and a molecular weight of 531.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate
• PubChem CID: 165383524
• Molecular Formula: C25H33N5O8
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.23
• IUPAC Name: tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@H](COCCCNc2nccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C25H33N5O8/c1-25(2,3)38-24(35)29-10-12-37-15(13-29)14-36-11-4-8-26-20-19-16(7-9-27-20)22(33)30(23(19)34)17-5-6-18(31)28-21(17)32/h7,9,15,17H,4-6,8,10-14H2,1-3H3,(H,26,27)(H,28,31,32)/t15-,17?/m0/s1
• InChIKey: JYQWVCLCFGCRHP-MYJWUSKBSA-N
• XLogP: 0.94
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate (CID 165383524) is tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](COCCCNc2nccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate?

The InChIKey is JYQWVCLCFGCRHP-MYJWUSKBSA-N. The full InChI is InChI=1S/C25H33N5O8/c1-25(2,3)38-24(35)29-10-12-37-15(13-29)14-36-11-4-8-26-20-19-16(7-9-27-20)22(33)30(23(19)34)17-5-6-18(31)28-21(17)32/h7,9,15,17H,4-6,8,10-14H2,1-3H3,(H,26,27)(H,28,31,32)/t15-,17?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]propoxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 165383524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).