(3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H28BN3O5 — CID 149196644

About (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 149196644) has the molecular formula C19H28BN3O5 and a molecular weight of 389.26 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 149196644
• Molecular Formula: C19H28BN3O5
• Molecular Weight: 389.26 g/mol
• Exact Mass: 389.21
• IUPAC Name: (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CNCCN1CCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
• InChI: InChI=1S/C19H28BN3O5/c1-21-5-6-22-7-9-23(10-8-22)13-16(24)12-15-11-14-3-2-4-17(19(25)26)18(14)28-20(15)27/h2-4,15,21,27H,5-13H2,1H3,(H,25,26)/t15-/m1/s1
• InChIKey: XDWPPMRIFAYGHM-OAHLLOKOSA-N
• XLogP: -0.03
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.26
LogP ≤ 5	-0.03
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 (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 149196644) is (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNCCN1CCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.

What is the InChIKey of (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is XDWPPMRIFAYGHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28BN3O5/c1-21-5-6-22-7-9-23(10-8-22)13-16(24)12-15-11-14-3-2-4-17(19(25)26)18(14)28-20(15)27/h2-4,15,21,27H,5-13H2,1H3,(H,25,26)/t15-/m1/s1.

What are the key properties of (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 389.26 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 149196644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).