1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate

C29H47NO7 — CID 68913376

About 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 68913376) has the molecular formula C29H47NO7 and a molecular weight of 521.70 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate
• PubChem CID: 68913376
• Molecular Formula: C29H47NO7
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.34
• IUPAC Name: 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate
• SMILES: CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C29H47NO7/c1-9-35-27(31)24-19-30(28(32)37-29(4,5)6)18-23(24)17-22(20(2)3)15-21-11-12-25(34-8)26(16-21)36-14-10-13-33-7/h11-12,16,20,22-24H,9-10,13-15,17-19H2,1-8H3/t22-,23?,24?/m0/s1
• InChIKey: NENMABSBCARVJF-BOMBAVFCSA-N
• XLogP: 5.36
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	5.36
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 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate (CID 68913376) is 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC1C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.

What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate?

The InChIKey is NENMABSBCARVJF-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H47NO7/c1-9-35-27(31)24-19-30(28(32)37-29(4,5)6)18-23(24)17-22(20(2)3)15-21-11-12-25(34-8)26(16-21)36-14-10-13-33-7/h11-12,16,20,22-24H,9-10,13-15,17-19H2,1-8H3/t22-,23?,24?/m0/s1.

What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 521.70 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 68913376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).