4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

C25H37N3O8 — CID 142974728

About 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 142974728) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 142974728
• Molecular Formula: C25H37N3O8
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.26
• IUPAC Name: 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C(CCCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C25H37N3O8/c1-3-34-24(30)21(14-9-13-20-11-5-4-6-12-20)26-19(2)23(29)27-16-10-15-22(27)25(31)35-17-7-8-18-36-28(32)33/h4-6,11-12,19,21-22,26H,3,7-10,13-18H2,1-2H3
• InChIKey: QYEPZKQUIDWEQX-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 142974728) is 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C(CCCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QYEPZKQUIDWEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-3-34-24(30)21(14-9-13-20-11-5-4-6-12-20)26-19(2)23(29)27-16-10-15-22(27)25(31)35-17-7-8-18-36-28(32)33/h4-6,11-12,19,21-22,26H,3,7-10,13-18H2,1-2H3.

What are the key properties of 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 2.44, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142974728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).