[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride

C59H87B2ClF4N8O9 — CID 159782405

About [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride

[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride (PubChem CID 159782405) has the molecular formula C59H87B2ClF4N8O9 and a molecular weight of 1185.46 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride
• PubChem CID: 159782405
• Molecular Formula: C59H87B2ClF4N8O9
• Molecular Weight: 1185.46 g/mol
• Exact Mass: 1184.64
• IUPAC Name: [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride
• SMILES: Cc1ccc(C[C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(C[C@H](NC(=O)OC[C@H]2CCCN(C(=O)C(C#N)=CC(C)(C)N3CCC(F)(F)C3)C2)B(O)O)cc1.Cl.[C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)C1)C(=O)N1CCC[C@H](CO)C1
• InChI: InChI=1S/C27H37BF2N4O5.C17H25F2N3O2.C15H24BNO2.ClH/c1-19-6-8-20(9-7-19)13-23(28(37)38)32-25(36)39-17-21-5-4-11-33(16-21)24(35)22(15-31)14-26(2,3)34-12-10-27(29,30)18-34;1-16(2,22-8-6-17(18,19)12-22)9-14(20-3)15(24)21-7-4-5-13(10-21)11-23;1-11-6-8-12(9-7-11)10-13(17)16-18-14(2,3)15(4,5)19-16;/h6-9,14,21,23,37-38H,4-5,10-13,16-18H2,1-3H3,(H,32,36);9,13,23H,4-8,10-12H2,1-2H3;6-9,13H,10,17H2,1-5H3;1H/t21-,23-;2*13-;/m000./s1
• InChIKey: VLQPEBGMKIDOES-VJEVSECZSA-N
• XLogP: 7.51
• TPSA: 218.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.46
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride?

The IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride (CID 159782405) is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride.

What is the SMILES notation for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride?

The canonical SMILES for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride is Cc1ccc(C[C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(C[C@H](NC(=O)OC[C@H]2CCCN(C(=O)C(C#N)=CC(C)(C)N3CCC(F)(F)C3)C2)B(O)O)cc1.Cl.[C-]#[N+]C(=CC(C)(C)N1CCC(F)(F)C1)C(=O)N1CCC[C@H](CO)C1.

What is the InChIKey of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride?

The InChIKey is VLQPEBGMKIDOES-VJEVSECZSA-N. The full InChI is InChI=1S/C27H37BF2N4O5.C17H25F2N3O2.C15H24BNO2.ClH/c1-19-6-8-20(9-7-19)13-23(28(37)38)32-25(36)39-17-21-5-4-11-33(16-21)24(35)22(15-31)14-26(2,3)34-12-10-27(29,30)18-34;1-16(2,22-8-6-17(18,19)12-22)9-14(20-3)15(24)21-7-4-5-13(10-21)11-23;1-11-6-8-12(9-7-11)10-13(17)16-18-14(2,3)15(4,5)19-16;/h6-9,14,21,23,37-38H,4-5,10-13,16-18H2,1-3H3,(H,32,36);9,13,23H,4-8,10-12H2,1-2H3;6-9,13H,10,17H2,1-5H3;1H/t21-,23-;2*13-;/m000./s1.

What are the key properties of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride?

[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride has a molecular weight of 1185.46 g/mol, XLogP of 7.51, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride is sourced from PubChem (CID 159782405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).