[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid

C19H24BFN2O4 — CID 58490430

About [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid

[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid (PubChem CID 58490430) has the molecular formula C19H24BFN2O4 and a molecular weight of 374.22 g/mol. Its IUPAC name is [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
• PubChem CID: 58490430
• Molecular Formula: C19H24BFN2O4
• Molecular Weight: 374.22 g/mol
• Exact Mass: 374.18
• IUPAC Name: [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(B(O)O)cc2)C1
• InChI: InChI=1S/C19H24BFN2O4/c1-19(2,3)27-18(24)23-11-15(21)9-17(23)16-8-13(10-22-16)12-4-6-14(7-5-12)20(25)26/h4-7,10,15,17,25-26H,8-9,11H2,1-3H3/t15-,17-/m0/s1
• InChIKey: JTJSEPFIOQUAFJ-RDJZCZTQSA-N
• XLogP: 1.90
• TPSA: 82.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.22
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid?

The IUPAC name of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid (CID 58490430) is [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid.

What is the SMILES notation for [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid?

The canonical SMILES for [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(B(O)O)cc2)C1.

What is the InChIKey of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid?

The InChIKey is JTJSEPFIOQUAFJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H24BFN2O4/c1-19(2,3)27-18(24)23-11-15(21)9-17(23)16-8-13(10-22-16)12-4-6-14(7-5-12)20(25)26/h4-7,10,15,17,25-26H,8-9,11H2,1-3H3/t15-,17-/m0/s1.

What are the key properties of [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid?

[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid has a molecular weight of 374.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid is sourced from PubChem (CID 58490430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).