1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone

C7H12BNO3 — CID 59895144

IUPAC1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(O)CN1CB=O
InChIInChI=1S/C7H12BNO3/c1-5(10)7-2-6(11)3-9(7)4-8-12/h6-7,11H,2-4H2,1H3/t6?,7-/m0/s1
InChIKeyFTOUGHOMMIZUOP-MLWJPKLSSA-N
MW168.99 g/mol
LogP-0.98
Rot. Bonds3

About 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone

1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone (PubChem CID 59895144) has the molecular formula C7H12BNO3 and a molecular weight of 168.99 g/mol. Its IUPAC name is 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
PubChem CID59895144
Molecular FormulaC7H12BNO3
Molecular Weight168.99 g/mol
Exact Mass169.09
IUPAC Name1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(O)CN1CB=O
InChIInChI=1S/C7H12BNO3/c1-5(10)7-2-6(11)3-9(7)4-8-12/h6-7,11H,2-4H2,1H3/t6?,7-/m0/s1
InChIKeyFTOUGHOMMIZUOP-MLWJPKLSSA-N
XLogP-0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-4-bromo-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
CID 59895169
1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
CID 59895215
1-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]ethanone
CID 59918461
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
ethane;1-[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]ethanone
CID 176567903
methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
(2S,4R)-4-hydroxy-1-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 88652438
1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106439330
1-(2-acetamidoethyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351292
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 67718958
1-(2-acetyl-4-hydroxypyrrolidin-1-yl)-2-aminopropan-1-one
CID 166119362

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone (CID 59895144) is 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(O)CN1CB=O.
What is the InChIKey of 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The InChIKey is FTOUGHOMMIZUOP-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H12BNO3/c1-5(10)7-2-6(11)3-9(7)4-8-12/h6-7,11H,2-4H2,1H3/t6?,7-/m0/s1.
What are the key properties of 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone has a molecular weight of 168.99 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-hydroxy-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59895144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).