[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid

C19H19BN2O5 — CID 166430535

IUPAC[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid
SMILESO=Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)ccc1B(O)O
InChIInChI=1S/C19H19BN2O5/c23-12-15-10-14(6-7-17(15)20(26)27)19(25)21-16-4-1-3-13(9-16)11-22-8-2-5-18(22)24/h1,3-4,6-7,9-10,12,26-27H,2,5,8,11H2,(H,21,25)
InChIKeyGYZYYJSYJKQALD-UHFFFAOYSA-N
MW366.18 g/mol
LogP0.55
Rot. Bonds6

About [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid

[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid (PubChem CID 166430535) has the molecular formula C19H19BN2O5 and a molecular weight of 366.18 g/mol. Its IUPAC name is [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid
PubChem CID166430535
Molecular FormulaC19H19BN2O5
Molecular Weight366.18 g/mol
Exact Mass366.14
IUPAC Name[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid
SMILESO=Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)ccc1B(O)O
InChIInChI=1S/C19H19BN2O5/c23-12-15-10-14(6-7-17(15)20(26)27)19(25)21-16-4-1-3-13(9-16)11-22-8-2-5-18(22)24/h1,3-4,6-7,9-10,12,26-27H,2,5,8,11H2,(H,21,25)
InChIKeyGYZYYJSYJKQALD-UHFFFAOYSA-N
XLogP0.55
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 55651425
N-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 92627414
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
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6-(diethylamino)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 48657361
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55750325
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 134062959
3-methyl-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]but-2-enamide
CID 30875155
methyl 2-[[4-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoyl]amino]acetate
CID 37007748
3-[methyl(phenyl)sulfamoyl]-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]benzamide
CID 46599993
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-propan-2-ylphenyl)benzamide
CID 8732907
N-(3,4-dipropoxyphenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid (CID 166430535) is [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid is O=Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)ccc1B(O)O.
What is the InChIKey of [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid?
The InChIKey is GYZYYJSYJKQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN2O5/c23-12-15-10-14(6-7-17(15)20(26)27)19(25)21-16-4-1-3-13(9-16)11-22-8-2-5-18(22)24/h1,3-4,6-7,9-10,12,26-27H,2,5,8,11H2,(H,21,25).
What are the key properties of [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid?
[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid has a molecular weight of 366.18 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 166430535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).