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

C34H47BF2N4O5 — CID 154639114

IUPAC[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate
SMILESCC(C)(/C=C(\C#N)C(=O)N1C2CCC1(CNC(=O)O[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)23-40)20-25(21-38)28(42)41-26-14-16-33(41,17-15-26)22-39-29(43)44-27(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)/b25-20+/t26?,27-,33?/m0/s1
InChIKeyVLANMYHIEWHLQL-QNXOSGMXSA-N
MW640.58 g/mol
LogP5.44
Rot. Bonds10

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

[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate (PubChem CID 154639114) has the molecular formula C34H47BF2N4O5 and a molecular weight of 640.58 g/mol. Its IUPAC name is [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate.

Molecular Properties

Compound Name[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate
PubChem CID154639114
Molecular FormulaC34H47BF2N4O5
Molecular Weight640.58 g/mol
Exact Mass640.36
IUPAC Name[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate
SMILESCC(C)(/C=C(\C#N)C(=O)N1C2CCC1(CNC(=O)O[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)23-40)20-25(21-38)28(42)41-26-14-16-33(41,17-15-26)22-39-29(43)44-27(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)/b25-20+/t26?,27-,33?/m0/s1
InChIKeyVLANMYHIEWHLQL-QNXOSGMXSA-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 [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate?
The IUPAC name of [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate (CID 154639114) is [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate.
What is the SMILES notation for [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate?
The canonical SMILES for [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate is CC(C)(/C=C(\C#N)C(=O)N1C2CCC1(CNC(=O)O[C@@H](CCc1ccccc1)B1OC(C)(C)C(C)(C)O1)CC2)N1CCC(F)(F)C1.
What is the InChIKey of [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate?
The InChIKey is VLANMYHIEWHLQL-QNXOSGMXSA-N. The full InChI is InChI=1S/C34H47BF2N4O5/c1-30(2,40-19-18-34(36,37)23-40)20-25(21-38)28(42)41-26-14-16-33(41,17-15-26)22-39-29(43)44-27(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)/b25-20+/t26?,27-,33?/m0/s1.
What are the key properties of [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate?
[(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]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 [(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl] N-[[7-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methyl]carbamate is sourced from PubChem (CID 154639114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).