tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate

C21H33N3O7 — CID 130246050

About tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate

tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate (PubChem CID 130246050) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate
• PubChem CID: 130246050
• Molecular Formula: C21H33N3O7
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.23
• IUPAC Name: tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCNN(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C21H33N3O7/c1-20(2,3)30-18(28)9-12-22-24(14-11-19(29)31-21(4,5)6)17(27)10-13-23-15(25)7-8-16(23)26/h7-8,22H,9-14H2,1-6H3
• InChIKey: VCSZZZJJRNPKGG-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate?

The IUPAC name of tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate (CID 130246050) is tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate?

The canonical SMILES for tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate is CC(C)(C)OC(=O)CCNN(CCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate?

The InChIKey is VCSZZZJJRNPKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O7/c1-20(2,3)30-18(28)9-12-22-24(14-11-19(29)31-21(4,5)6)17(27)10-13-23-15(25)7-8-16(23)26/h7-8,22H,9-14H2,1-6H3.

What are the key properties of tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate?

tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate has a molecular weight of 439.51 g/mol, XLogP of 1.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]propanoate is sourced from PubChem (CID 130246050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).