tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate

C47H56F4N4O11 — CID 159798871

About tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 159798871) has the molecular formula C47H56F4N4O11 and a molecular weight of 928.97 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
• PubChem CID: 159798871
• Molecular Formula: C47H56F4N4O11
• Molecular Weight: 928.97 g/mol
• Exact Mass: 928.39
• IUPAC Name: tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
• SMILES: CC(=O)N1C(=O)O[C@H]([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@@H]1Cc1cc(F)cc(F)c1.CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C26H30F2N2O5.C21H26F2N2O6/c1-26(2,3)35-25(32)30-14-20(33-15-16-7-5-4-6-8-16)13-22(30)23-21(29-24(31)34-23)11-17-9-18(27)12-19(28)10-17;1-11(26)25-17(7-12-5-13(22)8-14(23)6-12)18(30-20(25)29)16-9-15(27)10-24(16)19(28)31-21(2,3)4/h4-10,12,20-23H,11,13-15H2,1-3H3,(H,29,31);5-6,8,15-18,27H,7,9-10H2,1-4H3/t20-,21+,22-,23+;15-,16-,17+,18-/m11/s1
• InChIKey: NJNIFWGFHDGOTL-LUORQJDQSA-N
• XLogP: 7.19
• TPSA: 173.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.97
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 159798871) is tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate is CC(=O)N1C(=O)O[C@H]([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@@H]1Cc1cc(F)cc(F)c1.CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1[C@H]1OC(=O)N[C@H]1Cc1cc(F)cc(F)c1.

What is the InChIKey of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?

The InChIKey is NJNIFWGFHDGOTL-LUORQJDQSA-N. The full InChI is InChI=1S/C26H30F2N2O5.C21H26F2N2O6/c1-26(2,3)35-25(32)30-14-20(33-15-16-7-5-4-6-8-16)13-22(30)23-21(29-24(31)34-23)11-17-9-18(27)12-19(28)10-17;1-11(26)25-17(7-12-5-13(22)8-14(23)6-12)18(30-20(25)29)16-9-15(27)10-24(16)19(28)31-21(2,3)4/h4-10,12,20-23H,11,13-15H2,1-3H3,(H,29,31);5-6,8,15-18,27H,7,9-10H2,1-4H3/t20-,21+,22-,23+;15-,16-,17+,18-/m11/s1.

What are the key properties of tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate?

tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 928.97 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159798871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).