[1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine

C30H46BF3N4O5 — CID 142596357

IUPAC[1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
SMILESCCC(C)(C)N1CCC(F)(F)C1.CCCC1CCC(C)(COC(=O)NC(Cc2ccc(F)cc2)B(O)O)N1C(=O)CC#N
InChIInChI=1S/C21H29BFN3O5.C9H17F2N/c1-3-4-17-9-11-21(2,26(17)19(27)10-12-24)14-31-20(28)25-18(22(29)30)13-15-5-7-16(23)8-6-15;1-4-8(2,3)12-6-5-9(10,11)7-12/h5-8,17-18,29-30H,3-4,9-11,13-14H2,1-2H3,(H,25,28);4-7H2,1-3H3
InChIKeyTYENCSOZOWAPRU-UHFFFAOYSA-N
MW610.53 g/mol
LogP4.45
Rot. Bonds11

About [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine

[1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine (PubChem CID 142596357) has the molecular formula C30H46BF3N4O5 and a molecular weight of 610.53 g/mol. Its IUPAC name is [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine.

Molecular Properties

Compound Name[1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
PubChem CID142596357
Molecular FormulaC30H46BF3N4O5
Molecular Weight610.53 g/mol
Exact Mass610.35
IUPAC Name[1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
SMILESCCC(C)(C)N1CCC(F)(F)C1.CCCC1CCC(C)(COC(=O)NC(Cc2ccc(F)cc2)B(O)O)N1C(=O)CC#N
InChIInChI=1S/C21H29BFN3O5.C9H17F2N/c1-3-4-17-9-11-21(2,26(17)19(27)10-12-24)14-31-20(28)25-18(22(29)30)13-15-5-7-16(23)8-6-15;1-4-8(2,3)12-6-5-9(10,11)7-12/h5-8,17-18,29-30H,3-4,9-11,13-14H2,1-2H3,(H,25,28);4-7H2,1-3H3
InChIKeyTYENCSOZOWAPRU-UHFFFAOYSA-N
XLogP4.45
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine with MolForge

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Related Compounds

(2R,4R)-2-[(4S,5S)-3-acetyl-4-(3,5-difluoro-benzyl)-2,2-dimethyl-oxazolidin-5-yl]-4-tert-butylcarbamoyloxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68814968
Tert-butyl 2-[3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(tert-butylcarbamoyloxy)pyrrolidine-1-carboxylate
CID 77558684
1-Tert-butyl-3,3-difluoropyrrolidine;[1-[[7-(2-cyanopropanoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 142596296
1-Tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid;ethane
CID 142596346
[(1R)-1-[[(3S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpentanoyl]pyrrolidin-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596382
1-Tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
CID 142596464
[(1R)-2-(4-fluorophenyl)-1-[(7-prop-2-enoyl-7-azabicyclo[2.2.1]heptan-1-yl)methoxycarbonylamino]ethyl]boronic acid
CID 142596527
[(1R)-2-(4-fluorophenyl)-1-[[7-(2-fluoroprop-2-enoyl)-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]ethyl]boronic acid
CID 142596537
[(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-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 147068311
[(1R)-1-[[(2R)-1-[2-cyano-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentanoyl]-2-methylpyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 147717140
[(1R)-1-[[(2R,4S)-1-[2-cyano-5-(3,3-difluoropyrrolidin-1-yl)-5-methylhexanoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 148026787

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?
The IUPAC name of [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine (CID 142596357) is [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine.
What is the SMILES notation for [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?
The canonical SMILES for [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine is CCC(C)(C)N1CCC(F)(F)C1.CCCC1CCC(C)(COC(=O)NC(Cc2ccc(F)cc2)B(O)O)N1C(=O)CC#N.
What is the InChIKey of [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?
The InChIKey is TYENCSOZOWAPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BFN3O5.C9H17F2N/c1-3-4-17-9-11-21(2,26(17)19(27)10-12-24)14-31-20(28)25-18(22(29)30)13-15-5-7-16(23)8-6-15;1-4-8(2,3)12-6-5-9(10,11)7-12/h5-8,17-18,29-30H,3-4,9-11,13-14H2,1-2H3,(H,25,28);4-7H2,1-3H3.
What are the key properties of [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine?
[1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine has a molecular weight of 610.53 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-cyanoacetyl)-2-methyl-5-propylpyrrolidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;3,3-difluoro-1-(2-methylbutan-2-yl)pyrrolidine is sourced from PubChem (CID 142596357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).