[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid

C17H24BN3O4 — CID 142596388

IUPAC[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
SMILESC=CC(=O)N1CCCC1CNC(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C17H24BN3O4/c1-2-16(22)21-10-6-9-14(21)12-19-17(23)20-15(18(24)25)11-13-7-4-3-5-8-13/h2-5,7-8,14-15,24-25H,1,6,9-12H2,(H2,19,20,23)
InChIKeyJSVIWKIDKVCLTF-UHFFFAOYSA-N
MW345.21 g/mol
LogP0.09
Rot. Bonds7

About [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid

[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid (PubChem CID 142596388) has the molecular formula C17H24BN3O4 and a molecular weight of 345.21 g/mol. Its IUPAC name is [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
PubChem CID142596388
Molecular FormulaC17H24BN3O4
Molecular Weight345.21 g/mol
Exact Mass345.19
IUPAC Name[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
SMILESC=CC(=O)N1CCCC1CNC(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C17H24BN3O4/c1-2-16(22)21-10-6-9-14(21)12-19-17(23)20-15(18(24)25)11-13-7-4-3-5-8-13/h2-5,7-8,14-15,24-25H,1,6,9-12H2,(H2,19,20,23)
InChIKeyJSVIWKIDKVCLTF-UHFFFAOYSA-N
XLogP0.09
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-phenyl-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596603
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596399
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-(2-isocyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 155607181
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460
1-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552
[(1R)-3-phenyl-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]propyl]boronic acid
CID 174151121
[(1R)-2-phenyl-1-[(1-prop-1-enylpiperidin-3-yl)oxycarbonylamino]ethyl]boronic acid
CID 175584513
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
[(1R)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 5289192
[(1S)-1-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)ethyl]boronic acid
CID 100995515

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid?
The IUPAC name of [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid (CID 142596388) is [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid.
What is the SMILES notation for [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid?
The canonical SMILES for [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid is C=CC(=O)N1CCCC1CNC(=O)NC(Cc1ccccc1)B(O)O.
What is the InChIKey of [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid?
The InChIKey is JSVIWKIDKVCLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BN3O4/c1-2-16(22)21-10-6-9-14(21)12-19-17(23)20-15(18(24)25)11-13-7-4-3-5-8-13/h2-5,7-8,14-15,24-25H,1,6,9-12H2,(H2,19,20,23).
What are the key properties of [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid?
[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid has a molecular weight of 345.21 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid is sourced from PubChem (CID 142596388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).