5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

C22H25BrN2O7 — CID 51392210

About 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate

5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 51392210) has the molecular formula C22H25BrN2O7 and a molecular weight of 509.35 g/mol. Its IUPAC name is 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

• Compound Name: 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• PubChem CID: 51392210
• Molecular Formula: C22H25BrN2O7
• Molecular Weight: 509.35 g/mol
• Exact Mass: 508.08
• IUPAC Name: 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
• SMILES: COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12
• InChI: InChI=1S/C22H25BrN2O7/c1-11-15(19(27)32-21(2,3)4)22(13-10-12(23)6-7-14(13)25-20(22)28)16(17(24)31-11)18(26)30-9-8-29-5/h6-7,10H,8-9,24H2,1-5H3,(H,25,28)/t22-/m1/s1
• InChIKey: ZFQXQGJCOJOUOY-JOCHJYFZSA-N
• XLogP: 2.64
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.35
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The IUPAC name of 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate (CID 51392210) is 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate.

What is the SMILES notation for 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The canonical SMILES for 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12.

What is the InChIKey of 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

The InChIKey is ZFQXQGJCOJOUOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25BrN2O7/c1-11-15(19(27)32-21(2,3)4)22(13-10-12(23)6-7-14(13)25-20(22)28)16(17(24)31-11)18(26)30-9-8-29-5/h6-7,10H,8-9,24H2,1-5H3,(H,25,28)/t22-/m1/s1.

What are the key properties of 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate?

5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 509.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O'-tert-butyl 3-O'-(2-methoxyethyl) (3R)-2'-amino-5-bromo-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 51392210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).