[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine

C28H42BF3N4O5 — CID 160767450

About [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine

[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine (PubChem CID 160767450) has the molecular formula C28H42BF3N4O5 and a molecular weight of 582.47 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
• PubChem CID: 160767450
• Molecular Formula: C28H42BF3N4O5
• Molecular Weight: 582.47 g/mol
• Exact Mass: 582.32
• IUPAC Name: [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
• SMILES: CC(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O.CCC(C)(C)N1C[C@@H](F)[C@@H](F)C1
• InChI: InChI=1S/C19H25BFN3O5.C9H17F2N/c1-13(11-22)18(25)24-9-3-2-4-16(24)12-29-19(26)23-17(20(27)28)10-14-5-7-15(21)8-6-14;1-4-9(2,3)12-5-7(10)8(11)6-12/h5-8,13,16-17,27-28H,2-4,9-10,12H2,1H3,(H,23,26);7-8H,4-6H2,1-3H3/t13?,16-,17+;7-,8+/m1./s1
• InChIKey: RYWBZHDQEPIYEI-GLMQETDHSA-N
• XLogP: 3.18
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?

The IUPAC name of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine (CID 160767450) is [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine.

What is the SMILES notation for [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?

The canonical SMILES for [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine is CC(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O.CCC(C)(C)N1C[C@@H](F)[C@@H](F)C1.

What is the InChIKey of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?

The InChIKey is RYWBZHDQEPIYEI-GLMQETDHSA-N. The full InChI is InChI=1S/C19H25BFN3O5.C9H17F2N/c1-13(11-22)18(25)24-9-3-2-4-16(24)12-29-19(26)23-17(20(27)28)10-14-5-7-15(21)8-6-14;1-4-9(2,3)12-5-7(10)8(11)6-12/h5-8,13,16-17,27-28H,2-4,9-10,12H2,1H3,(H,23,26);7-8H,4-6H2,1-3H3/t13?,16-,17+;7-,8+/m1./s1.

What are the key properties of [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?

[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine has a molecular weight of 582.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine is sourced from PubChem (CID 160767450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).