4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid

C6H12BNO4 — CID 23595314

IUPAC4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C6H12BNO4/c1-7(12)8-3-4(9)2-5(8)6(10)11/h4-5,9,12H,2-3H2,1H3,(H,10,11)
InChIKeyWJSKDOMTTBSOID-UHFFFAOYSA-N
MW172.98 g/mol
LogP-1.38
Rot. Bonds2

About 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid (PubChem CID 23595314) has the molecular formula C6H12BNO4 and a molecular weight of 172.98 g/mol. Its IUPAC name is 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
PubChem CID23595314
Molecular FormulaC6H12BNO4
Molecular Weight172.98 g/mol
Exact Mass173.09
IUPAC Name4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C6H12BNO4/c1-7(12)8-3-4(9)2-5(8)6(10)11/h4-5,9,12H,2-3H2,1H3,(H,10,11)
InChIKeyWJSKDOMTTBSOID-UHFFFAOYSA-N
XLogP-1.38
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.98
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
(2S,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 118989202
1-(1-amino-1-oxopropan-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351300
4-hydroxy-1-(2-methylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61207457
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2S,4S)-4-hydroxy-1-nitrosopyrrolidine-2-carboxylic acid
CID 11953390
(2R,4S)-1-carbamoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 2374396
(2S)-4-hydroxy-1-(2-methylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187524
1-[1-(dimethylamino)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351214
(2S,4R)-4-hydroxy-1-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 88652438
(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 54187811

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid (CID 23595314) is 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid is CB(O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WJSKDOMTTBSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO4/c1-7(12)8-3-4(9)2-5(8)6(10)11/h4-5,9,12H,2-3H2,1H3,(H,10,11).
What are the key properties of 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid has a molecular weight of 172.98 g/mol, XLogP of -1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23595314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).