3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C25H30N2O8 — CID 29064578

About 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 29064578) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

• Compound Name: 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
• PubChem CID: 29064578
• Molecular Formula: C25H30N2O8
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.20
• IUPAC Name: 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
• SMILES: CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C
• InChI: InChI=1S/C25H30N2O8/c1-6-7-12-33-22(29)20-21(26)27(13-18(28)32-5)17-11-9-8-10-16(17)25(20)19(15(4)35-24(25)31)23(30)34-14(2)3/h8-11,14H,6-7,12-13,26H2,1-5H3/t25-/m0/s1
• InChIKey: JTVIBDQPXVZYAP-VWLOTQADSA-N
• XLogP: 2.21
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The IUPAC name of 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 29064578) is 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

What is the SMILES notation for 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The canonical SMILES for 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C.

What is the InChIKey of 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

The InChIKey is JTVIBDQPXVZYAP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-6-7-12-33-22(29)20-21(26)27(13-18(28)32-5)17-11-9-8-10-16(17)25(20)19(15(4)35-24(25)31)23(30)34-14(2)3/h8-11,14H,6-7,12-13,26H2,1-5H3/t25-/m0/s1.

What are the key properties of 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?

3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 29064578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).