1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C25H42F2N2O9 — CID 161087962

About 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 161087962) has the molecular formula C25H42F2N2O9 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 161087962
• Molecular Formula: C25H42F2N2O9
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.29
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
• SMILES: CCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1CC(F)(CO)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22FNO4.C12H20FNO5/c1-6-13(14)7-9(10(16)18-5)15(8-13)11(17)19-12(2,3)4;1-11(2,3)19-10(17)14-6-12(13,7-15)5-8(14)9(16)18-4/h9H,6-8H2,1-5H3;8,15H,5-7H2,1-4H3/t9-,13?;8-,12?/m00/s1
• InChIKey: UGTXNGKGYXKTQQ-MDNRJNSOSA-N
• XLogP: 3.16
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 161087962) is 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.COC(=O)[C@@H]1CC(F)(CO)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is UGTXNGKGYXKTQQ-MDNRJNSOSA-N. The full InChI is InChI=1S/C13H22FNO4.C12H20FNO5/c1-6-13(14)7-9(10(16)18-5)15(8-13)11(17)19-12(2,3)4;1-11(2,3)19-10(17)14-6-12(13,7-15)5-8(14)9(16)18-4/h9H,6-8H2,1-5H3;8,15H,5-7H2,1-4H3/t9-,13?;8-,12?/m00/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 552.61 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 161087962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).