[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

C19H22BFN2O6 — CID 153277798

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
SMILESC=CC(=O)N1C[C@@H](F)C[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H22BFN2O6/c1-2-18(24)23-9-13(21)8-14(23)11-29-19(25)22-17(20(26)27)7-12-10-28-16-6-4-3-5-15(12)16/h2-6,10,13-14,17,26-27H,1,7-9,11H2,(H,22,25)/t13-,14+,17-/m0/s1
InChIKeyQSSRGWYKBYNFCW-VBQJREDUSA-N
MW404.20 g/mol
LogP1.21
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (PubChem CID 153277798) has the molecular formula C19H22BFN2O6 and a molecular weight of 404.20 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
PubChem CID153277798
Molecular FormulaC19H22BFN2O6
Molecular Weight404.20 g/mol
Exact Mass404.16
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
SMILESC=CC(=O)N1C[C@@H](F)C[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H22BFN2O6/c1-2-18(24)23-9-13(21)8-14(23)11-29-19(25)22-17(20(26)27)7-12-10-28-16-6-4-3-5-15(12)16/h2-6,10,13-14,17,26-27H,1,7-9,11H2,(H,22,25)/t13-,14+,17-/m0/s1
InChIKeyQSSRGWYKBYNFCW-VBQJREDUSA-N
XLogP1.21
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (CID 153277798) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is C=CC(=O)N1C[C@@H](F)C[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?
The InChIKey is QSSRGWYKBYNFCW-VBQJREDUSA-N. The full InChI is InChI=1S/C19H22BFN2O6/c1-2-18(24)23-9-13(21)8-14(23)11-29-19(25)22-17(20(26)27)7-12-10-28-16-6-4-3-5-15(12)16/h2-6,10,13-14,17,26-27H,1,7-9,11H2,(H,22,25)/t13-,14+,17-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid has a molecular weight of 404.20 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 153277798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).