tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate

C33H43FN4O5 — CID 70327655

About tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 70327655) has the molecular formula C33H43FN4O5 and a molecular weight of 594.73 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
• PubChem CID: 70327655
• Molecular Formula: C33H43FN4O5
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.32
• IUPAC Name: tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
• SMILES: C=CCN1CC(C(=O)N[C@@H](Cc2cc(O)cc(F)c2)C[C@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)CC1=O
• InChI: InChI=1S/C33H43FN4O5/c1-5-11-37-21-25(17-30(37)40)31(41)35-27(15-24-14-26(34)18-29(39)16-24)19-28-22-36(20-23-9-7-6-8-10-23)12-13-38(28)32(42)43-33(2,3)4/h5-10,14,16,18,25,27-28,39H,1,11-13,15,17,19-22H2,2-4H3,(H,35,41)/t25?,27-,28-/m0/s1
• InChIKey: RBUAXWSHRZPKLH-UXXOXOCRSA-N
• XLogP: 4.10
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate (CID 70327655) is tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate is C=CCN1CC(C(=O)N[C@@H](Cc2cc(O)cc(F)c2)C[C@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)CC1=O.

What is the InChIKey of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?

The InChIKey is RBUAXWSHRZPKLH-UXXOXOCRSA-N. The full InChI is InChI=1S/C33H43FN4O5/c1-5-11-37-21-25(17-30(37)40)31(41)35-27(15-24-14-26(34)18-29(39)16-24)19-28-22-36(20-23-9-7-6-8-10-23)12-13-38(28)32(42)43-33(2,3)4/h5-10,14,16,18,25,27-28,39H,1,11-13,15,17,19-22H2,2-4H3,(H,35,41)/t25?,27-,28-/m0/s1.

What are the key properties of tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?

tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 594.73 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 70327655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).