ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

C36H50FNO5 — CID 140857547

About ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 140857547) has the molecular formula C36H50FNO5 and a molecular weight of 595.80 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
• PubChem CID: 140857547
• Molecular Formula: C36H50FNO5
• Molecular Weight: 595.80 g/mol
• Exact Mass: 595.37
• IUPAC Name: ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C(C)(C)C)ccc2OC)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1
• InChI: InChI=1S/C36H50FNO5/c1-9-42-34(40)31-29(36(5,6)7)32(43-22-24-21-25(35(2,3)4)19-20-28(24)41-8)30(26-17-13-14-18-27(26)37)38(31)33(39)23-15-11-10-12-16-23/h13-14,17-21,23,29-32H,9-12,15-16,22H2,1-8H3/t29-,30+,31+,32+/m1/s1
• InChIKey: PHXYAICHURIBRK-ZLESDFJESA-N
• XLogP: 7.77
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.80
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (CID 140857547) is ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C(C)(C)C)ccc2OC)[C@H](c2ccccc2F)N1C(=O)C1CCCCC1.

What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?

The InChIKey is PHXYAICHURIBRK-ZLESDFJESA-N. The full InChI is InChI=1S/C36H50FNO5/c1-9-42-34(40)31-29(36(5,6)7)32(43-22-24-21-25(35(2,3)4)19-20-28(24)41-8)30(26-17-13-14-18-27(26)37)38(31)33(39)23-15-11-10-12-16-23/h13-14,17-21,23,29-32H,9-12,15-16,22H2,1-8H3/t29-,30+,31+,32+/m1/s1.

What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?

ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 595.80 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).