tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate

C30H47NO7 — CID 73173860

About tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 73173860) has the molecular formula C30H47NO7 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate
• PubChem CID: 73173860
• Molecular Formula: C30H47NO7
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.34
• IUPAC Name: tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate
• SMILES: COCCCOc1cc(C2C(C(C)C)CC(C3CC(C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)ccc1OC
• InChI: InChI=1S/C30H47NO7/c1-18(2)21-16-23(25-17-22(19(3)4)28(32)37-25)31(29(33)38-30(5,6)7)27(21)20-11-12-24(35-9)26(15-20)36-14-10-13-34-8/h11-12,15,18-19,21-23,25,27H,10,13-14,16-17H2,1-9H3
• InChIKey: LUVMAFYKICJSLF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate (CID 73173860) is tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate is COCCCOc1cc(C2C(C(C)C)CC(C3CC(C(C)C)C(=O)O3)N2C(=O)OC(C)(C)C)ccc1OC.

What is the InChIKey of tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate?

The InChIKey is LUVMAFYKICJSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO7/c1-18(2)21-16-23(25-17-22(19(3)4)28(32)37-25)31(29(33)38-30(5,6)7)27(21)20-11-12-24(35-9)26(15-20)36-14-10-13-34-8/h11-12,15,18-19,21-23,25,27H,10,13-14,16-17H2,1-9H3.

What are the key properties of tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate?

tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 73173860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).