[(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid

C13H17BFN3O4 — CID 71655327

IUPAC[(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@@H](NC(=O)c1ccnc(F)c1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H17BFN3O4/c1-8(13(20)18-6-2-3-10(18)14(21)22)17-12(19)9-4-5-16-11(15)7-9/h4-5,7-8,10,21-22H,2-3,6H2,1H3,(H,17,19)/t8-,10+/m1/s1
InChIKeyQPBYRXLCFJQYEM-SCZZXKLOSA-N
MW309.11 g/mol
LogP-0.66
Rot. Bonds4

About [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 71655327) has the molecular formula C13H17BFN3O4 and a molecular weight of 309.11 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID71655327
Molecular FormulaC13H17BFN3O4
Molecular Weight309.11 g/mol
Exact Mass309.13
IUPAC Name[(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@@H](NC(=O)c1ccnc(F)c1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H17BFN3O4/c1-8(13(20)18-6-2-3-10(18)14(21)22)17-12(19)9-4-5-16-11(15)7-9/h4-5,7-8,10,21-22H,2-3,6H2,1H3,(H,17,19)/t8-,10+/m1/s1
InChIKeyQPBYRXLCFJQYEM-SCZZXKLOSA-N
XLogP-0.66
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid (CID 71655327) is [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid is C[C@@H](NC(=O)c1ccnc(F)c1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is QPBYRXLCFJQYEM-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H17BFN3O4/c1-8(13(20)18-6-2-3-10(18)14(21)22)17-12(19)9-4-5-16-11(15)7-9/h4-5,7-8,10,21-22H,2-3,6H2,1H3,(H,17,19)/t8-,10+/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 309.11 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-[(2-fluoropyridine-4-carbonyl)amino]propanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 71655327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).