(3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H31BN2O5 — CID 153087243

About (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153087243) has the molecular formula C21H31BN2O5 and a molecular weight of 402.30 g/mol. Its IUPAC name is (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 153087243
• Molecular Formula: C21H31BN2O5
• Molecular Weight: 402.30 g/mol
• Exact Mass: 402.23
• IUPAC Name: (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCC[C@@H](N)C1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
• InChI: InChI=1S/C21H31BN2O5/c23-9-8-19(24)14-6-4-13(5-7-14)10-17(25)12-16-11-15-2-1-3-18(21(26)27)20(15)29-22(16)28/h1-3,13-14,16,19,28H,4-12,23-24H2,(H,26,27)/t13?,14?,16-,19-/m1/s1
• InChIKey: VOLGCIKVRCRTAB-GFTQOHIISA-N
• XLogP: 2.00
• TPSA: 135.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.30
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 153087243) is (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCC[C@@H](N)C1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.

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

The InChIKey is VOLGCIKVRCRTAB-GFTQOHIISA-N. The full InChI is InChI=1S/C21H31BN2O5/c23-9-8-19(24)14-6-4-13(5-7-14)10-17(25)12-16-11-15-2-1-3-18(21(26)27)20(15)29-22(16)28/h1-3,13-14,16,19,28H,4-12,23-24H2,(H,26,27)/t13?,14?,16-,19-/m1/s1.

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

(3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 402.30 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-[(1R)-1,3-diaminopropyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153087243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).