[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid

C11H22BNO3 — CID 143049678

IUPAC[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
SMILESCCCC(CC)C(=O)N1CCCC1B(O)O
InChIInChI=1S/C11H22BNO3/c1-3-6-9(4-2)11(14)13-8-5-7-10(13)12(15)16/h9-10,15-16H,3-8H2,1-2H3
InChIKeyQTFVOSKDPKVLNM-UHFFFAOYSA-N
MW227.11 g/mol
LogP0.82
Rot. Bonds5

About [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid

[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid (PubChem CID 143049678) has the molecular formula C11H22BNO3 and a molecular weight of 227.11 g/mol. Its IUPAC name is [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
PubChem CID143049678
Molecular FormulaC11H22BNO3
Molecular Weight227.11 g/mol
Exact Mass227.17
IUPAC Name[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
SMILESCCCC(CC)C(=O)N1CCCC1B(O)O
InChIInChI=1S/C11H22BNO3/c1-3-6-9(4-2)11(14)13-8-5-7-10(13)12(15)16/h9-10,15-16H,3-8H2,1-2H3
InChIKeyQTFVOSKDPKVLNM-UHFFFAOYSA-N
XLogP0.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155
3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 157167343
1-(azetidin-1-yl)-2-ethylpentan-1-one
CID 146417085
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
CID 171429235
[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
CID 143532560
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
2-(aminomethyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 107217982
[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
CID 66777084
methyl 1-(2-ethylhexanoyl)piperidine-2-carboxylate
CID 113330634

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid (CID 143049678) is [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid is CCCC(CC)C(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid?
The InChIKey is QTFVOSKDPKVLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO3/c1-3-6-9(4-2)11(14)13-8-5-7-10(13)12(15)16/h9-10,15-16H,3-8H2,1-2H3.
What are the key properties of [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid?
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid has a molecular weight of 227.11 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 143049678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).