1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

C26H37BF2N4O5 — CID 142596480

IUPAC1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESC=C(C#N)C(=O)N1CCCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1
InChIInChI=1S/C18H22BN3O5.C8H15F2N/c1-13(11-20)17(23)22-9-5-8-15(12-22)27-18(24)21-16(19(25)26)10-14-6-3-2-4-7-14;1-7(2,3)11-5-4-8(9,10)6-11/h2-4,6-7,15-16,25-26H,1,5,8-10,12H2,(H,21,24);4-6H2,1-3H3
InChIKeyXIVOIRRGKLLTRA-UHFFFAOYSA-N
MW534.41 g/mol
LogP2.53
Rot. Bonds6

About 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 142596480) has the molecular formula C26H37BF2N4O5 and a molecular weight of 534.41 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID142596480
Molecular FormulaC26H37BF2N4O5
Molecular Weight534.41 g/mol
Exact Mass534.28
IUPAC Name1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESC=C(C#N)C(=O)N1CCCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1
InChIInChI=1S/C18H22BN3O5.C8H15F2N/c1-13(11-20)17(23)22-9-5-8-15(12-22)27-18(24)21-16(19(25)26)10-14-6-3-2-4-7-14;1-7(2,3)11-5-4-8(9,10)6-11/h2-4,6-7,15-16,25-26H,1,5,8-10,12H2,(H,21,24);4-6H2,1-3H3
InChIKeyXIVOIRRGKLLTRA-UHFFFAOYSA-N
XLogP2.53
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 52.53
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-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
CID 142596078
[(1R)-1-[[(3R)-1-[(2R)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596171
[(1R)-2-(4-fluorophenyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 142596190
[1-[[1-[2-Cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;ethane
CID 142596197
(1-Acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile
CID 142596239
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid
CID 142596306
1-Tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane
CID 142596346
[(1R)-1-[[(3S,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596374
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596382
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid
CID 142596393
[(1R)-1-[[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596403
1-Tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596464

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (CID 142596480) is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is C=C(C#N)C(=O)N1CCCC(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-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is XIVOIRRGKLLTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN3O5.C8H15F2N/c1-13(11-20)17(23)22-9-5-8-15(12-22)27-18(24)21-16(19(25)26)10-14-6-3-2-4-7-14;1-7(2,3)11-5-4-8(9,10)6-11/h2-4,6-7,15-16,25-26H,1,5,8-10,12H2,(H,21,24);4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 534.41 g/mol, XLogP of 2.53, 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-cyanoprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142596480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).