[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

C24H31BF2N4O5 — CID 154639199

About [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 154639199) has the molecular formula C24H31BF2N4O5 and a molecular weight of 504.34 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 154639199
• Molecular Formula: C24H31BF2N4O5
• Molecular Weight: 504.34 g/mol
• Exact Mass: 504.24
• IUPAC Name: [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1CC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C24H31BF2N4O5/c1-23(2,31-11-9-24(26,27)16-31)13-18(14-28)21(32)30-10-8-19(15-30)36-22(33)29-20(25(34)35)12-17-6-4-3-5-7-17/h3-7,13,19-20,34-35H,8-12,15-16H2,1-2H3,(H,29,33)/t19-,20-/m0/s1
• InChIKey: REDNGLAZIFAVPR-PMACEKPBSA-N
• XLogP: 1.51
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.34
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (CID 154639199) is [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CC[C@H](OC(=O)N[C@@H](Cc2ccccc2)B(O)O)C1)N1CCC(F)(F)C1.

What is the InChIKey of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?

The InChIKey is REDNGLAZIFAVPR-PMACEKPBSA-N. The full InChI is InChI=1S/C24H31BF2N4O5/c1-23(2,31-11-9-24(26,27)16-31)13-18(14-28)21(32)30-10-8-19(15-30)36-22(33)29-20(25(34)35)12-17-6-4-3-5-7-17/h3-7,13,19-20,34-35H,8-12,15-16H2,1-2H3,(H,29,33)/t19-,20-/m0/s1.

What are the key properties of [(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 504.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 154639199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).