N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide

C13H14BF2NO4S — CID 90275190

IUPACN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CSC(F)F)C2
InChIInChI=1S/C13H14BF2NO4S/c1-7(18)9-4-2-3-8-5-10(14(20)21-12(8)9)17-11(19)6-22-13(15)16/h2-4,10,13,20H,5-6H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyQSAKWEKZVRSSDS-JTQLQIEISA-N
MW329.13 g/mol
LogP1.28
Rot. Bonds5

About N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide

N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide (PubChem CID 90275190) has the molecular formula C13H14BF2NO4S and a molecular weight of 329.13 g/mol. Its IUPAC name is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide
PubChem CID90275190
Molecular FormulaC13H14BF2NO4S
Molecular Weight329.13 g/mol
Exact Mass329.07
IUPAC NameN-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CSC(F)F)C2
InChIInChI=1S/C13H14BF2NO4S/c1-7(18)9-4-2-3-8-5-10(14(20)21-12(8)9)17-11(19)6-22-13(15)16/h2-4,10,13,20H,5-6H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyQSAKWEKZVRSSDS-JTQLQIEISA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide?
The IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide (CID 90275190) is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide.
What is the SMILES notation for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide?
The canonical SMILES for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide is CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CSC(F)F)C2.
What is the InChIKey of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide?
The InChIKey is QSAKWEKZVRSSDS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BF2NO4S/c1-7(18)9-4-2-3-8-5-10(14(20)21-12(8)9)17-11(19)6-22-13(15)16/h2-4,10,13,20H,5-6H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide?
N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide has a molecular weight of 329.13 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(difluoromethylsulfanyl)acetamide is sourced from PubChem (CID 90275190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).