[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid

C12H14BNO5 — CID 131865470

IUPAC[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid
SMILESCOC(=O)c1cc(B(O)O)ccc1N1CCCC1=O
InChIInChI=1S/C12H14BNO5/c1-19-12(16)9-7-8(13(17)18)4-5-10(9)14-6-2-3-11(14)15/h4-5,7,17-18H,2-3,6H2,1H3
InChIKeySPQFYXVUEWVOFT-UHFFFAOYSA-N
MW263.06 g/mol
LogP-0.72
Rot. Bonds3

About [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid

[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid (PubChem CID 131865470) has the molecular formula C12H14BNO5 and a molecular weight of 263.06 g/mol. Its IUPAC name is [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid
PubChem CID131865470
Molecular FormulaC12H14BNO5
Molecular Weight263.06 g/mol
Exact Mass263.10
IUPAC Name[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid
SMILESCOC(=O)c1cc(B(O)O)ccc1N1CCCC1=O
InChIInChI=1S/C12H14BNO5/c1-19-12(16)9-7-8(13(17)18)4-5-10(9)14-6-2-3-11(14)15/h4-5,7,17-18H,2-3,6H2,1H3
InChIKeySPQFYXVUEWVOFT-UHFFFAOYSA-N
XLogP-0.72
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785
methyl 2-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 7686676
methyl 3-methoxy-4-(2-oxopiperidin-1-yl)benzoate
CID 53419638
methyl 1-methyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxylate
CID 69359615
5-methoxy-2-(2-oxopiperidin-1-yl)benzoic acid
CID 115411659
5-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
CID 16772914
ethyl 5-amino-2-(2-oxopiperidin-1-yl)benzoate
CID 57185180
methyl 2-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 18200069
2,4-dimethoxy-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686728
methyl 4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 92686187
N-(3,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 17428588
methyl 3-(ethylamino)-4-methyl-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360163

Frequently Asked Questions

What is the IUPAC name of [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid?
The IUPAC name of [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid (CID 131865470) is [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid.
What is the SMILES notation for [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid?
The canonical SMILES for [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid is COC(=O)c1cc(B(O)O)ccc1N1CCCC1=O.
What is the InChIKey of [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid?
The InChIKey is SPQFYXVUEWVOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO5/c1-19-12(16)9-7-8(13(17)18)4-5-10(9)14-6-2-3-11(14)15/h4-5,7,17-18H,2-3,6H2,1H3.
What are the key properties of [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid?
[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid has a molecular weight of 263.06 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid is sourced from PubChem (CID 131865470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).