1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane

C27H43BF2N4O5 — CID 142596346

About 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane

1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane (PubChem CID 142596346) has the molecular formula C27H43BF2N4O5 and a molecular weight of 552.47 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane.

Molecular Properties

• Compound Name: 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane
• PubChem CID: 142596346
• Molecular Formula: C27H43BF2N4O5
• Molecular Weight: 552.47 g/mol
• Exact Mass: 552.33
• IUPAC Name: 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane
• SMILES: CC.CC(C#N)C(=O)N1CCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1
• InChI: InChI=1S/C17H22BN3O5.C8H15F2N.C2H6/c1-12(10-19)16(22)21-8-7-14(11-21)26-17(23)20-15(18(24)25)9-13-5-3-2-4-6-13;1-7(2,3)11-5-4-8(9,10)6-11;1-2/h2-6,12,14-15,24-25H,7-9,11H2,1H3,(H,20,23);4-6H2,1-3H3;1-2H3
• InChIKey: XVWLOZZGNKBKID-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	3.25
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 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane?

The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane (CID 142596346) is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane.

What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane?

The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane is CC.CC(C#N)C(=O)N1CCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1.

What is the InChIKey of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane?

The InChIKey is XVWLOZZGNKBKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O5.C8H15F2N.C2H6/c1-12(10-19)16(22)21-8-7-14(11-21)26-17(23)20-15(18(24)25)9-13-5-3-2-4-6-13;1-7(2,3)11-5-4-8(9,10)6-11;1-2/h2-6,12,14-15,24-25H,7-9,11H2,1H3,(H,20,23);4-6H2,1-3H3;1-2H3.

What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane?

1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane has a molecular weight of 552.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane is sourced from PubChem (CID 142596346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).