[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid

C15H22BN3O4 — CID 91827371

IUPAC[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@@H]1B(O)O
InChIInChI=1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-7-17-8-6-11)15(21)19-9-3-4-12(19)16(22)23/h5-8,10,12-13,22-23H,3-4,9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyMXZNUGFCDVAXLG-CHWSQXEVSA-N
MW319.17 g/mol
LogP-0.16
Rot. Bonds5

About [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid

[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 91827371) has the molecular formula C15H22BN3O4 and a molecular weight of 319.17 g/mol. Its IUPAC name is [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID91827371
Molecular FormulaC15H22BN3O4
Molecular Weight319.17 g/mol
Exact Mass319.17
IUPAC Name[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@@H]1B(O)O
InChIInChI=1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-7-17-8-6-11)15(21)19-9-3-4-12(19)16(22)23/h5-8,10,12-13,22-23H,3-4,9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
InChIKeyMXZNUGFCDVAXLG-CHWSQXEVSA-N
XLogP-0.16
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid (CID 91827371) is [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid is CC(C)[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@@H]1B(O)O.
What is the InChIKey of [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is MXZNUGFCDVAXLG-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-7-17-8-6-11)15(21)19-9-3-4-12(19)16(22)23/h5-8,10,12-13,22-23H,3-4,9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1.
What are the key properties of [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid?
[(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 319.17 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 91827371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).