HLRMLOKEEGOLBX-UHFFFAOYSA-N

C₁₈H₂₃BN₂O₅ — CID 67086357

About HLRMLOKEEGOLBX-UHFFFAOYSA-N

HLRMLOKEEGOLBX-UHFFFAOYSA-N (PubChem CID 67086357) has the molecular formula C₁₈H₂₃BN₂O₅ and a molecular weight of 358.20 g/mol. Its IUPAC name is [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid.

Molecular Properties

• Compound Name: HLRMLOKEEGOLBX-UHFFFAOYSA-N
• PubChem CID: 67086357
• Molecular Formula: C₁₈H₂₃BN₂O₅
• Molecular Weight: 358.20 g/mol
• Exact Mass: 358.17
• IUPAC Name: [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid
• SMILES: CCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(B(O)O)c1
• InChI: InChI=1S/C18H23BN2O5/c1-4-25-18(22)16-6-5-7-20-17(16)21-11-13-8-14(19(23)24)10-15(9-13)26-12(2)3/h5-10,12,23-24H,4,11H2,1-3H3,(H,20,21)
• InChIKey: HLRMLOKEEGOLBX-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.20
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of HLRMLOKEEGOLBX-UHFFFAOYSA-N?

The IUPAC name of HLRMLOKEEGOLBX-UHFFFAOYSA-N (CID 67086357) is [3-[[(3-ethoxycarbonyl-2-pyridinyl)amino]methyl]-5-propan-2-yloxyphenyl]boronic acid.

What is the SMILES notation for HLRMLOKEEGOLBX-UHFFFAOYSA-N?

The canonical SMILES for HLRMLOKEEGOLBX-UHFFFAOYSA-N is CCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(B(O)O)c1.

What is the InChIKey of HLRMLOKEEGOLBX-UHFFFAOYSA-N?

The InChIKey is HLRMLOKEEGOLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O5/c1-4-25-18(22)16-6-5-7-20-17(16)21-11-13-8-14(19(23)24)10-15(9-13)26-12(2)3/h5-10,12,23-24H,4,11H2,1-3H3,(H,20,21).

What are the key properties of HLRMLOKEEGOLBX-UHFFFAOYSA-N?

HLRMLOKEEGOLBX-UHFFFAOYSA-N has a molecular weight of 358.20 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for HLRMLOKEEGOLBX-UHFFFAOYSA-N is sourced from PubChem (CID 67086357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67086357 — identifiers, structure, computed properties (public domain)

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