[7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate

C35H51BF2N4O5 — CID 142596217

About [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate

[7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate (PubChem CID 142596217) has the molecular formula C35H51BF2N4O5 and a molecular weight of 656.62 g/mol. Its IUPAC name is [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate.

Molecular Properties

• Compound Name: [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
• PubChem CID: 142596217
• Molecular Formula: C35H51BF2N4O5
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.39
• IUPAC Name: [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
• SMILES: CC(C)(CCC(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)CC2)N1CCC(F)(F)C1
• InChI: InChI=1S/C35H51BF2N4O5/c1-31(2,41-21-20-35(37,38)23-41)17-14-26(22-39)29(43)42-27-15-18-34(42,19-16-27)24-45-30(44)40-28(13-12-25-10-8-7-9-11-25)36-46-32(3,4)33(5,6)47-36/h7-11,26-28H,12-21,23-24H2,1-6H3,(H,40,44)/t26?,27?,28-,34?/m0/s1
• InChIKey: VLXZIKPUPNNUQH-ATAVIYCCSA-N
• XLogP: 5.91
• TPSA: 104.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
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 [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?

The IUPAC name of [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate (CID 142596217) is [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate.

What is the SMILES notation for [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?

The canonical SMILES for [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate is CC(C)(CCC(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)CC2)N1CCC(F)(F)C1.

What is the InChIKey of [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?

The InChIKey is VLXZIKPUPNNUQH-ATAVIYCCSA-N. The full InChI is InChI=1S/C35H51BF2N4O5/c1-31(2,41-21-20-35(37,38)23-41)17-14-26(22-39)29(43)42-27-15-18-34(42,19-16-27)24-45-30(44)40-28(13-12-25-10-8-7-9-11-25)36-46-32(3,4)33(5,6)47-36/h7-11,26-28H,12-21,23-24H2,1-6H3,(H,40,44)/t26?,27?,28-,34?/m0/s1.

What are the key properties of [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?

[7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate has a molecular weight of 656.62 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate is sourced from PubChem (CID 142596217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).