1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone

C10H16BNO2 — CID 59895176

IUPAC1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone
SMILESC=CCC1C[C@@H](C(C)=O)N(CB=O)C1
InChIInChI=1S/C10H16BNO2/c1-3-4-9-5-10(8(2)13)12(6-9)7-11-14/h3,9-10H,1,4-7H2,2H3/t9?,10-/m0/s1
InChIKeyQHTUKOPYKBTGOP-AXDSSHIGSA-N
MW193.06 g/mol
LogP0.85
Rot. Bonds5

About 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone

1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone (PubChem CID 59895176) has the molecular formula C10H16BNO2 and a molecular weight of 193.06 g/mol. Its IUPAC name is 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone
PubChem CID59895176
Molecular FormulaC10H16BNO2
Molecular Weight193.06 g/mol
Exact Mass193.13
IUPAC Name1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone
SMILESC=CCC1C[C@@H](C(C)=O)N(CB=O)C1
InChIInChI=1S/C10H16BNO2/c1-3-4-9-5-10(8(2)13)12(6-9)7-11-14/h3,9-10H,1,4-7H2,2H3/t9?,10-/m0/s1
InChIKeyQHTUKOPYKBTGOP-AXDSSHIGSA-N
XLogP0.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.06
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 58215025
1-(1-Tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341336
1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
CID 58605517
1-(1-Methyl-3-prop-2-enylpyrrolidin-2-yl)ethanone
CID 58850045
1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
CID 59911038
1-[(2R,4R,5S)-5-ethenyl-1,4-dimethylpyrrolidin-2-yl]ethanone
CID 59911310
1-[(2R,4R,5S)-5-ethenyl-1-ethyl-4-methylpyrrolidin-2-yl]ethanone
CID 60089368
1-[(2R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
CID 60089394
1-(2-Acetyl-4-methylpyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 67960914
1-(3-Ethenyl-1-methylpyrrolidin-2-yl)ethanone
CID 68267196
1-(1-Ethyl-3-prop-2-enylpyrrolidin-2-yl)propan-1-one
CID 68300069
1-(1-Ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 68300368

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone (CID 59895176) is 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone is C=CCC1C[C@@H](C(C)=O)N(CB=O)C1.
What is the InChIKey of 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone?
The InChIKey is QHTUKOPYKBTGOP-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H16BNO2/c1-3-4-9-5-10(8(2)13)12(6-9)7-11-14/h3,9-10H,1,4-7H2,2H3/t9?,10-/m0/s1.
What are the key properties of 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone?
1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone has a molecular weight of 193.06 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59895176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).