[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid

C10H21BN2O4 — CID 70684351

IUPAC[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C10H21BN2O4/c1-10(2,3)8(12)9(15)13-5-6(14)4-7(13)11(16)17/h6-8,14,16-17H,4-5,12H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyOPGZDGQAZJNDIL-BIIVOSGPSA-N
MW244.10 g/mol
LogP-1.67
Rot. Bonds2

About [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid

[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid (PubChem CID 70684351) has the molecular formula C10H21BN2O4 and a molecular weight of 244.10 g/mol. Its IUPAC name is [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
PubChem CID70684351
Molecular FormulaC10H21BN2O4
Molecular Weight244.10 g/mol
Exact Mass244.16
IUPAC Name[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C10H21BN2O4/c1-10(2,3)8(12)9(15)13-5-6(14)4-7(13)11(16)17/h6-8,14,16-17H,4-5,12H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyOPGZDGQAZJNDIL-BIIVOSGPSA-N
XLogP-1.67
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
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 [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid (CID 70684351) is [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid is CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O.
What is the InChIKey of [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The InChIKey is OPGZDGQAZJNDIL-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H21BN2O4/c1-10(2,3)8(12)9(15)13-5-6(14)4-7(13)11(16)17/h6-8,14,16-17H,4-5,12H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid has a molecular weight of 244.10 g/mol, XLogP of -1.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70684351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).