1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate

C21H26N2O7 — CID 66929073

About 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 66929073) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 66929073
• Molecular Formula: C21H26N2O7
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.17
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)C1CC(Oc2cc(=O)[nH]c3cc(OC)ccc23)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O7/c1-21(2,3)30-20(26)23-11-13(9-16(23)19(25)28-5)29-17-10-18(24)22-15-8-12(27-4)6-7-14(15)17/h6-8,10,13,16H,9,11H2,1-5H3,(H,22,24)
• InChIKey: YDKAHUFXLJYIIA-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 107.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate (CID 66929073) is 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(Oc2cc(=O)[nH]c3cc(OC)ccc23)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is YDKAHUFXLJYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)30-20(26)23-11-13(9-16(23)19(25)28-5)29-17-10-18(24)22-15-8-12(27-4)6-7-14(15)17/h6-8,10,13,16H,9,11H2,1-5H3,(H,22,24).

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66929073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).