[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide

C10H14BClNO4- — CID 46937174

IUPAC[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide
SMILESCC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
InChIInChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1
InChIKeyFPCXTDQHLFRWCJ-SNVBAGLBSA-N
MW258.49 g/mol
LogP-0.16
Rot. Bonds4

About [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide

[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide (PubChem CID 46937174) has the molecular formula C10H14BClNO4- and a molecular weight of 258.49 g/mol. Its IUPAC name is [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide
PubChem CID46937174
Molecular FormulaC10H14BClNO4-
Molecular Weight258.49 g/mol
Exact Mass258.07
IUPAC Name[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide
SMILESCC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
InChIInChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1
InChIKeyFPCXTDQHLFRWCJ-SNVBAGLBSA-N
XLogP-0.16
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide?
The IUPAC name of [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide (CID 46937174) is [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide.
What is the SMILES notation for [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide?
The canonical SMILES for [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide is CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O.
What is the InChIKey of [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide?
The InChIKey is FPCXTDQHLFRWCJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1.
What are the key properties of [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide?
[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide has a molecular weight of 258.49 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxyboranuide is sourced from PubChem (CID 46937174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).