[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid

C22H23BN2O6 — CID 142533457

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C22H23BN2O6/c26-20(24-17(23(28)29)9-12-10-30-15-4-2-1-3-14(12)15)18-16-7-8-22(31-16)11-25(13-5-6-13)21(27)19(18)22/h1-4,7-8,10,13,16-19,28-29H,5-6,9,11H2,(H,24,26)/t16-,17+,18-,19?,22-/m1/s1
InChIKeyVBDCDCCUXDTQCP-FKNWQAAGSA-N
MW422.25 g/mol
LogP0.42
Rot. Bonds6

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid (PubChem CID 142533457) has the molecular formula C22H23BN2O6 and a molecular weight of 422.25 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid
PubChem CID142533457
Molecular FormulaC22H23BN2O6
Molecular Weight422.25 g/mol
Exact Mass422.16
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C22H23BN2O6/c26-20(24-17(23(28)29)9-12-10-30-15-4-2-1-3-14(12)15)18-16-7-8-22(31-16)11-25(13-5-6-13)21(27)19(18)22/h1-4,7-8,10,13,16-19,28-29H,5-6,9,11H2,(H,24,26)/t16-,17+,18-,19?,22-/m1/s1
InChIKeyVBDCDCCUXDTQCP-FKNWQAAGSA-N
XLogP0.42
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid (CID 142533457) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid is O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid?
The InChIKey is VBDCDCCUXDTQCP-FKNWQAAGSA-N. The full InChI is InChI=1S/C22H23BN2O6/c26-20(24-17(23(28)29)9-12-10-30-15-4-2-1-3-14(12)15)18-16-7-8-22(31-16)11-25(13-5-6-13)21(27)19(18)22/h1-4,7-8,10,13,16-19,28-29H,5-6,9,11H2,(H,24,26)/t16-,17+,18-,19?,22-/m1/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid has a molecular weight of 422.25 g/mol, XLogP of 0.42, 6 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-[[(1S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]ethyl]boronic acid is sourced from PubChem (CID 142533457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).