[2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid

C19H20BN3O5 — CID 166432429

IUPAC[2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid
SMILESCN1C(=O)C[C@H](CNC(=O)c2ccc(B(O)O)c(C=O)c2)[C@H]1c1ccncc1
InChIInChI=1S/C19H20BN3O5/c1-23-17(25)9-14(18(23)12-4-6-21-7-5-12)10-22-19(26)13-2-3-16(20(27)28)15(8-13)11-24/h2-8,11,14,18,27-28H,9-10H2,1H3,(H,22,26)/t14-,18-/m1/s1
InChIKeyNIWDSWDHTQYGKG-RDTXWAMCSA-N
MW381.20 g/mol
LogP-0.48
Rot. Bonds6

About [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid

[2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid (PubChem CID 166432429) has the molecular formula C19H20BN3O5 and a molecular weight of 381.20 g/mol. Its IUPAC name is [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid
PubChem CID166432429
Molecular FormulaC19H20BN3O5
Molecular Weight381.20 g/mol
Exact Mass381.15
IUPAC Name[2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid
SMILESCN1C(=O)C[C@H](CNC(=O)c2ccc(B(O)O)c(C=O)c2)[C@H]1c1ccncc1
InChIInChI=1S/C19H20BN3O5/c1-23-17(25)9-14(18(23)12-4-6-21-7-5-12)10-22-19(26)13-2-3-16(20(27)28)15(8-13)11-24/h2-8,11,14,18,27-28H,9-10H2,1H3,(H,22,26)/t14-,18-/m1/s1
InChIKeyNIWDSWDHTQYGKG-RDTXWAMCSA-N
XLogP-0.48
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid (CID 166432429) is [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid is CN1C(=O)C[C@H](CNC(=O)c2ccc(B(O)O)c(C=O)c2)[C@H]1c1ccncc1.
What is the InChIKey of [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid?
The InChIKey is NIWDSWDHTQYGKG-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H20BN3O5/c1-23-17(25)9-14(18(23)12-4-6-21-7-5-12)10-22-19(26)13-2-3-16(20(27)28)15(8-13)11-24/h2-8,11,14,18,27-28H,9-10H2,1H3,(H,22,26)/t14-,18-/m1/s1.
What are the key properties of [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid?
[2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid has a molecular weight of 381.20 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[[(2S,3R)-1-methyl-5-oxo-2-pyridin-4-ylpyrrolidin-3-yl]methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 166432429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).