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

C9H16BNO4 — CID 59895215

IUPAC1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(OCCO)CN1CB=O
InChIInChI=1S/C9H16BNO4/c1-7(13)9-4-8(15-3-2-12)5-11(9)6-10-14/h8-9,12H,2-6H2,1H3/t8?,9-/m0/s1
InChIKeyVCOLIQUUSMMHOD-GKAPJAKFSA-N
MW213.04 g/mol
LogP-0.97
Rot. Bonds6

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

1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone (PubChem CID 59895215) has the molecular formula C9H16BNO4 and a molecular weight of 213.04 g/mol. Its IUPAC name is 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
PubChem CID59895215
Molecular FormulaC9H16BNO4
Molecular Weight213.04 g/mol
Exact Mass213.12
IUPAC Name1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(OCCO)CN1CB=O
InChIInChI=1S/C9H16BNO4/c1-7(13)9-4-8(15-3-2-12)5-11(9)6-10-14/h8-9,12H,2-6H2,1H3/t8?,9-/m0/s1
InChIKeyVCOLIQUUSMMHOD-GKAPJAKFSA-N
XLogP-0.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.04
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
CID 12849539
2-[1-(hydroxymethyl)azetidin-3-yl]oxyethanol
CID 90248353
ethane;1-[(2S,4S)-1-ethyl-4-fluoropyrrolidin-2-yl]ethanone
CID 176567903
[3-(2-hydroxyethoxy)cyclobutyl] formate
CID 170344966
4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 139666877
2-(1-propylazetidin-3-yl)oxyethanol
CID 168904280
tert-butyl (2R,6S)-4-(2-hydroxyethoxy)-2,6-dimethylpiperidine-1-carboxylate
CID 150912932
2-(4-tricyclo[5.2.1.02,6]decanyloxy)ethanol
CID 54219899
1-[1-(3-methylbut-2-enyl)aziridin-2-yl]ethanone
CID 86034685
[4-(2-hydroxyethoxy)piperidin-1-yl]-(4-methylpiperidin-1-yl)methanone
CID 82691361
4-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 82690958

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone (CID 59895215) is 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(OCCO)CN1CB=O.
What is the InChIKey of 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
The InChIKey is VCOLIQUUSMMHOD-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H16BNO4/c1-7(13)9-4-8(15-3-2-12)5-11(9)6-10-14/h8-9,12H,2-6H2,1H3/t8?,9-/m0/s1.
What are the key properties of 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone has a molecular weight of 213.04 g/mol, XLogP of -0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(2-hydroxyethoxy)-1-(oxoboranylmethyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59895215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).