tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate

C36H44FNO6 — CID 58903154

About tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 58903154) has the molecular formula C36H44FNO6 and a molecular weight of 605.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58903154
• Molecular Formula: C36H44FNO6
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.32
• IUPAC Name: tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3C)c2)cc1F
• InChI: InChI=1S/C36H44FNO6/c1-7-41-33(39)16-14-27-13-15-30(21-32(27)37)42-22-26-10-8-11-28(20-26)34-24(2)18-31(19-25(34)3)43-23-29-12-9-17-38(29)35(40)44-36(4,5)6/h8,10-11,13,15,18-21,29H,7,9,12,14,16-17,22-23H2,1-6H3/t29-/m0/s1
• InChIKey: JUHXQTIXNAJFCA-LJAQVGFWSA-N
• XLogP: 7.96
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate (CID 58903154) is tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OC[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3C)c2)cc1F.

What is the InChIKey of tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate?

The InChIKey is JUHXQTIXNAJFCA-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H44FNO6/c1-7-41-33(39)16-14-27-13-15-30(21-32(27)37)42-22-26-10-8-11-28(20-26)34-24(2)18-31(19-25(34)3)43-23-29-12-9-17-38(29)35(40)44-36(4,5)6/h8,10-11,13,15,18-21,29H,7,9,12,14,16-17,22-23H2,1-6H3/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 605.75 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[3-[[4-(3-ethoxy-3-oxopropyl)-3-fluorophenoxy]methyl]phenyl]-3,5-dimethylphenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58903154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).