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

C9H17BN2O4 — CID 70686506

IUPAC[(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13,15-16H,1-5H2/t6-,7-,8-/m0/s1
InChIKeyHKYQMUOQXBQKOO-FXQIFTODSA-N
MW228.06 g/mol
LogP-2.29
Rot. Bonds2

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

[(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (PubChem CID 70686506) has the molecular formula C9H17BN2O4 and a molecular weight of 228.06 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
PubChem CID70686506
Molecular FormulaC9H17BN2O4
Molecular Weight228.06 g/mol
Exact Mass228.13
IUPAC Name[(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
SMILESO=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H17BN2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13,15-16H,1-5H2/t6-,7-,8-/m0/s1
InChIKeyHKYQMUOQXBQKOO-FXQIFTODSA-N
XLogP-2.29
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rapastinel
CID 14539800
[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
CID 70690676
[(2R,4S)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70690675
[(2R,4R)-4-hydroxy-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70692822
[(2R,4R)-4-hydroxy-1-[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70692823
[(2R,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70694853
[(2R,4S)-4-hydroxy-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70694854
Ac-Thr-Pro-D-Pro-Thr-NH2
CID 44317617
H-D-Pro-Thr-D-Pro-Ser-NH2
CID 44317411
L-Prolinamide, 5-oxo-L-prolyl-L-seryl-
CID 12042453
5-Oxo-L-prolyl-L-threonyl-L-prolinamide
CID 22818435
1-[1-(2-Amino-3-hydroxy-butyryl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-2-hydroxy-propyl)-amide
CID 44317616

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid (CID 70686506) is [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is O=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O.
What is the InChIKey of [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is HKYQMUOQXBQKOO-FXQIFTODSA-N. The full InChI is InChI=1S/C9H17BN2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13,15-16H,1-5H2/t6-,7-,8-/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid?
[(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 228.06 g/mol, XLogP of -2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70686506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).