1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one

C18H23BN4O5 — CID 158497568

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one (PubChem CID 158497568) has the molecular formula C18H23BN4O5 and a molecular weight of 386.22 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one
• PubChem CID: 158497568
• Molecular Formula: C18H23BN4O5
• Molecular Weight: 386.22 g/mol
• Exact Mass: 386.18
• IUPAC Name: 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one
• SMILES: CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CC(O)CN)nn1)C2
• InChI: InChI=1S/C18H23BN4O5/c1-11(24)17-4-2-3-12-5-13(19(27)28-18(12)17)6-16(26)10-23-9-14(21-22-23)7-15(25)8-20/h2-4,9,13,15,25,27H,5-8,10,20H2,1H3/t13-,15?/m1/s1
• InChIKey: DPKPYJXQJNIVTH-AFYYWNPRSA-N
• XLogP: -0.21
• TPSA: 140.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.22
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one?

The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one (CID 158497568) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one?

The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CC(O)CN)nn1)C2.

What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one?

The InChIKey is DPKPYJXQJNIVTH-AFYYWNPRSA-N. The full InChI is InChI=1S/C18H23BN4O5/c1-11(24)17-4-2-3-12-5-13(19(27)28-18(12)17)6-16(26)10-23-9-14(21-22-23)7-15(25)8-20/h2-4,9,13,15,25,27H,5-8,10,20H2,1H3/t13-,15?/m1/s1.

What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one?

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one has a molecular weight of 386.22 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one is sourced from PubChem (CID 158497568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).