diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C25H28N2O10 — CID 28697831

About diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 28697831) has the molecular formula C25H28N2O10 and a molecular weight of 516.50 g/mol. Its IUPAC name is diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
• PubChem CID: 28697831
• Molecular Formula: C25H28N2O10
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.17
• IUPAC Name: diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
• SMILES: CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)O1)C(C(=O)OCC)=C(N)N(CC(=O)OC)c1ccccc12
• InChI: InChI=1S/C25H28N2O10/c1-5-34-17(28)12-16-19(22(30)35-6-2)25(24(32)37-16)14-10-8-9-11-15(14)27(13-18(29)33-4)21(26)20(25)23(31)36-7-3/h8-11H,5-7,12-13,26H2,1-4H3/t25-/m1/s1
• InChIKey: VNPJQRPNUAWSHY-RUZDIDTESA-N
• XLogP: 0.98
• TPSA: 160.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The IUPAC name of diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 28697831) is diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

What is the SMILES notation for diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The canonical SMILES for diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)O1)C(C(=O)OCC)=C(N)N(CC(=O)OC)c1ccccc12.

What is the InChIKey of diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The InChIKey is VNPJQRPNUAWSHY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N2O10/c1-5-34-17(28)12-16-19(22(30)35-6-2)25(24(32)37-16)14-10-8-9-11-15(14)27(13-18(29)33-4)21(26)20(25)23(31)36-7-3/h8-11H,5-7,12-13,26H2,1-4H3/t25-/m1/s1.

What are the key properties of diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 516.50 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 28697831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).