[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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

C34H47BF2N4O5 — CID 155607096

IUPAC[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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
SMILESCC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C34H47BF2N4O5/c1-30(2,40-19-18-34(36,37)22-40)20-25(21-38)28(42)41-26-14-16-33(41,17-15-26)23-44-29(43)39-27(13-12-24-10-8-7-9-11-24)35-45-31(3,4)32(5,6)46-35/h7-11,20,26-27H,12-19,22-23H2,1-6H3,(H,39,43)/t26?,27-,33?/m0/s1
InChIKeyYYPNARXBBRRLSE-UDDJYIFJSA-N
MW640.58 g/mol
LogP5.44
Rot. Bonds10

About [7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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 155607096) has the molecular formula C34H47BF2N4O5 and a molecular weight of 640.58 g/mol. Its IUPAC name is [7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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 CID155607096
Molecular FormulaC34H47BF2N4O5
Molecular Weight640.58 g/mol
Exact Mass640.36
IUPAC Name[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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
SMILESCC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C34H47BF2N4O5/c1-30(2,40-19-18-34(36,37)22-40)20-25(21-38)28(42)41-26-14-16-33(41,17-15-26)23-44-29(43)39-27(13-12-24-10-8-7-9-11-24)35-45-31(3,4)32(5,6)46-35/h7-11,20,26-27H,12-19,22-23H2,1-6H3,(H,39,43)/t26?,27-,33?/m0/s1
InChIKeyYYPNARXBBRRLSE-UDDJYIFJSA-N
XLogP5.44
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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 155607096) is [7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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)(C=C(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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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 YYPNARXBBRRLSE-UDDJYIFJSA-N. The full InChI is InChI=1S/C34H47BF2N4O5/c1-30(2,40-19-18-34(36,37)22-40)20-25(21-38)28(42)41-26-14-16-33(41,17-15-26)23-44-29(43)39-27(13-12-24-10-8-7-9-11-24)35-45-31(3,4)32(5,6)46-35/h7-11,20,26-27H,12-19,22-23H2,1-6H3,(H,39,43)/t26?,27-,33?/m0/s1.
What are the key properties of [7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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 640.58 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-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 155607096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).