[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid

C8H15BN2O3 — CID 143532560

IUPAC[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
SMILESCC(C)C(=O)N1CCCC1B(O)N=O
InChIInChI=1S/C8H15BN2O3/c1-6(2)8(12)11-5-3-4-7(11)9(13)10-14/h6-7,13H,3-5H2,1-2H3
InChIKeySHLHULAXGDPPKE-UHFFFAOYSA-N
MW198.03 g/mol
LogP0.42
Rot. Bonds3

About [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid

[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid (PubChem CID 143532560) has the molecular formula C8H15BN2O3 and a molecular weight of 198.03 g/mol. Its IUPAC name is [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid.

Molecular Properties

Compound Name[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
PubChem CID143532560
Molecular FormulaC8H15BN2O3
Molecular Weight198.03 g/mol
Exact Mass198.12
IUPAC Name[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
SMILESCC(C)C(=O)N1CCCC1B(O)N=O
InChIInChI=1S/C8H15BN2O3/c1-6(2)8(12)11-5-3-4-7(11)9(13)10-14/h6-7,13H,3-5H2,1-2H3
InChIKeySHLHULAXGDPPKE-UHFFFAOYSA-N
XLogP0.42
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.03
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid?
The IUPAC name of [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid (CID 143532560) is [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid.
What is the SMILES notation for [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid?
The canonical SMILES for [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid is CC(C)C(=O)N1CCCC1B(O)N=O.
What is the InChIKey of [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid?
The InChIKey is SHLHULAXGDPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN2O3/c1-6(2)8(12)11-5-3-4-7(11)9(13)10-14/h6-7,13H,3-5H2,1-2H3.
What are the key properties of [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid?
[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid has a molecular weight of 198.03 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid is sourced from PubChem (CID 143532560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).