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

C33H53NO7 — CID 77263227

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

tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 77263227) has the molecular formula C33H53NO7 and a molecular weight of 575.79 g/mol. Its IUPAC name is tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 77263227
• Molecular Formula: C33H53NO7
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.38
• IUPAC Name: tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate
• SMILES: COCCCOc1cc(C2N(C(=O)OC(C)(C)C)C(C3CC(C(C)C)C(=O)O3)CC2(C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C33H53NO7/c1-20(2)24-18-27(40-30(24)35)25-19-33(21(3)4,22(5)6)29(34(25)31(36)41-32(7,8)9)23-13-14-26(38-11)28(17-23)39-16-12-15-37-10/h13-14,17,20-22,24-25,27,29H,12,15-16,18-19H2,1-11H3
• InChIKey: UNDNVEUOFSTSOF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	7.05
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)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate (CID 77263227) is tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-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)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate is COCCCOc1cc(C2N(C(=O)OC(C)(C)C)C(C3CC(C(C)C)C(=O)O3)CC2(C(C)C)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)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is UNDNVEUOFSTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO7/c1-20(2)24-18-27(40-30(24)35)25-19-33(21(3)4,22(5)6)29(34(25)31(36)41-32(7,8)9)23-13-14-26(38-11)28(17-23)39-16-12-15-37-10/h13-14,17,20-22,24-25,27,29H,12,15-16,18-19H2,1-11H3.

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

tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 575.79 g/mol, XLogP of 7.05, 11 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)-3,3-di(propan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77263227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).