(3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H25BN2O5 — CID 147561512

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

(3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147561512) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 147561512
• Molecular Formula: C18H25BN2O5
• Molecular Weight: 360.22 g/mol
• Exact Mass: 360.19
• IUPAC Name: (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCC1CCCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C1
• InChI: InChI=1S/C18H25BN2O5/c20-9-12-3-2-6-21(10-12)11-15(22)8-14-7-13-4-1-5-16(18(23)24)17(13)26-19(14)25/h1,4-5,12,14,25H,2-3,6-11,20H2,(H,23,24)/t12?,14-/m1/s1
• InChIKey: FSSSQDRYECXEHQ-TYZXPVIJSA-N
• XLogP: 0.80
• TPSA: 113.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.22
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
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-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147561512) is (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCC1CCCN(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C1.

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

The InChIKey is FSSSQDRYECXEHQ-TYZXPVIJSA-N. The full InChI is InChI=1S/C18H25BN2O5/c20-9-12-3-2-6-21(10-12)11-15(22)8-14-7-13-4-1-5-16(18(23)24)17(13)26-19(14)25/h1,4-5,12,14,25H,2-3,6-11,20H2,(H,23,24)/t12?,14-/m1/s1.

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

(3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 360.22 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[3-(aminomethyl)piperidin-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147561512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).