(2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid

C5H8BNO3 — CID 67252890

IUPAC(2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC/C1=B/O
InChIInChI=1S/C5H8BNO3/c8-5(9)4-3(6-10)1-2-7-4/h4,7,10H,1-2H2,(H,8,9)/t4-/m0/s1
InChIKeyQFLUNCMZJHOPNW-BYPYZUCNSA-N
MW140.94 g/mol
LogP-1.78
Rot. Bonds1

About (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid

(2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid (PubChem CID 67252890) has the molecular formula C5H8BNO3 and a molecular weight of 140.94 g/mol. Its IUPAC name is (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid
PubChem CID67252890
Molecular FormulaC5H8BNO3
Molecular Weight140.94 g/mol
Exact Mass141.06
IUPAC Name(2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NCC/C1=B/O
InChIInChI=1S/C5H8BNO3/c8-5(9)4-3(6-10)1-2-7-4/h4,7,10H,1-2H2,(H,8,9)/t4-/m0/s1
InChIKeyQFLUNCMZJHOPNW-BYPYZUCNSA-N
XLogP-1.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.94
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid (CID 67252890) is (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NCC/C1=B/O.
What is the InChIKey of (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid?
The InChIKey is QFLUNCMZJHOPNW-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8BNO3/c8-5(9)4-3(6-10)1-2-7-4/h4,7,10H,1-2H2,(H,8,9)/t4-/m0/s1.
What are the key properties of (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid?
(2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid has a molecular weight of 140.94 g/mol, XLogP of -1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxyboranylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67252890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).