[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C27H35BF2N4O5 — CID 151555117

IUPAC[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccccc1)B(O)O)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C27H35BF2N4O5/c1-25(2,33-13-12-27(29,30)17-33)15-20(16-31)23(35)34-21-8-10-26(34,11-9-21)18-39-24(36)32-22(28(37)38)14-19-6-4-3-5-7-19/h3-7,15,21-22,37-38H,8-14,17-18H2,1-2H3,(H,32,36)/t21?,22-,26?/m0/s1
InChIKeyQBHRNNANKAGHNR-HCYSDIRSSA-N
MW544.41 g/mol
LogP2.43
Rot. Bonds9

About [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 151555117) has the molecular formula C27H35BF2N4O5 and a molecular weight of 544.41 g/mol. Its IUPAC name is [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID151555117
Molecular FormulaC27H35BF2N4O5
Molecular Weight544.41 g/mol
Exact Mass544.27
IUPAC Name[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccccc1)B(O)O)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C27H35BF2N4O5/c1-25(2,33-13-12-27(29,30)17-33)15-20(16-31)23(35)34-21-8-10-26(34,11-9-21)18-39-24(36)32-22(28(37)38)14-19-6-4-3-5-7-19/h3-7,15,21-22,37-38H,8-14,17-18H2,1-2H3,(H,32,36)/t21?,22-,26?/m0/s1
InChIKeyQBHRNNANKAGHNR-HCYSDIRSSA-N
XLogP2.43
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
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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Related Compounds

[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639157
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639199
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 153277840
[(1R)-1-[[(3R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]carbamoylamino]-2-phenylethyl]boronic acid
CID 154639135
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
CID 153277788
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 174000656
[(1R)-1-[[7-(2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid;[7-(2-cyano-4-methyl-4-morpholin-4-ylpent-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methyl N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]azanium;chloride
CID 159004220
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277863
[(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277881
[(1R)-1-[[(2R)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 146835888
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277787
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid;4-(3,3-difluoropyrrolidin-1-yl)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one;(1R)-2-(4-methylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine;hydrochloride
CID 159782405

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 151555117) is [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccccc1)B(O)O)CC2)N1CCC(F)(F)C1.
What is the InChIKey of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is QBHRNNANKAGHNR-HCYSDIRSSA-N. The full InChI is InChI=1S/C27H35BF2N4O5/c1-25(2,33-13-12-27(29,30)17-33)15-20(16-31)23(35)34-21-8-10-26(34,11-9-21)18-39-24(36)32-22(28(37)38)14-19-6-4-3-5-7-19/h3-7,15,21-22,37-38H,8-14,17-18H2,1-2H3,(H,32,36)/t21?,22-,26?/m0/s1.
What are the key properties of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 544.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 151555117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).