ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate

C28H34BrClN2O9 — CID 140905890

About ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate

ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate (PubChem CID 140905890) has the molecular formula C28H34BrClN2O9 and a molecular weight of 657.94 g/mol. Its IUPAC name is ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate
• PubChem CID: 140905890
• Molecular Formula: C28H34BrClN2O9
• Molecular Weight: 657.94 g/mol
• Exact Mass: 656.11
• IUPAC Name: ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(N2C(c3cc(OCCCOC)c(Cl)cc3Br)CCC2(COC(C)=O)COC(C)=O)ccc1=O
• InChI: InChI=1S/C28H34BrClN2O9/c1-5-38-27(36)21-15-31(10-8-25(21)35)32-24(7-9-28(32,16-40-18(2)33)17-41-19(3)34)20-13-26(23(30)14-22(20)29)39-12-6-11-37-4/h8,10,13-15,24H,5-7,9,11-12,16-17H2,1-4H3
• InChIKey: LPSFEZZFZNPOEB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 122.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.94
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate?

The IUPAC name of ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate (CID 140905890) is ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate is CCOC(=O)c1cn(N2C(c3cc(OCCCOC)c(Cl)cc3Br)CCC2(COC(C)=O)COC(C)=O)ccc1=O.

What is the InChIKey of ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate?

The InChIKey is LPSFEZZFZNPOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrClN2O9/c1-5-38-27(36)21-15-31(10-8-25(21)35)32-24(7-9-28(32,16-40-18(2)33)17-41-19(3)34)20-13-26(23(30)14-22(20)29)39-12-6-11-37-4/h8,10,13-15,24H,5-7,9,11-12,16-17H2,1-4H3.

What are the key properties of ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate?

ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate has a molecular weight of 657.94 g/mol, XLogP of 4.19, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 140905890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).