[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

C9H17BN2O5 — CID 70690675

IUPAC[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C([C@@H]1C[C@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O5/c13-5-1-7(11-3-5)9(15)12-4-6(14)2-8(12)10(16)17/h5-8,11,13-14,16-17H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyYQHVRHHVEWIRMK-XAMCCFCMSA-N
MW244.06 g/mol
LogP-3.32
Rot. Bonds2

About [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 70690675) has the molecular formula C9H17BN2O5 and a molecular weight of 244.06 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID70690675
Molecular FormulaC9H17BN2O5
Molecular Weight244.06 g/mol
Exact Mass244.12
IUPAC Name[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C([C@@H]1C[C@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O5/c13-5-1-7(11-3-5)9(15)12-4-6(14)2-8(12)10(16)17/h5-8,11,13-14,16-17H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyYQHVRHHVEWIRMK-XAMCCFCMSA-N
XLogP-3.32
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 5-3.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 70690675) is [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is O=C([C@@H]1C[C@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O.
What is the InChIKey of [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is YQHVRHHVEWIRMK-XAMCCFCMSA-N. The full InChI is InChI=1S/C9H17BN2O5/c13-5-1-7(11-3-5)9(15)12-4-6(14)2-8(12)10(16)17/h5-8,11,13-14,16-17H,1-4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 244.06 g/mol, XLogP of -3.32, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70690675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).