3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one

C13H18BF2NO2 — CID 135429928

IUPAC3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one
SMILESCCC(C)C1C(=O)[OH+][B-](F)(F)N1Cc1ccccc1
InChIInChI=1S/C13H18BF2NO2/c1-3-10(2)12-13(18)19-14(15,16)17(12)9-11-7-5-4-6-8-11/h4-8,10,12,19H,3,9H2,1-2H3
InChIKeyJMGRSORRWHLXSS-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.35
Rot. Bonds4

About 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one

3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one (PubChem CID 135429928) has the molecular formula C13H18BF2NO2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one.

Molecular Properties

Compound Name3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one
PubChem CID135429928
Molecular FormulaC13H18BF2NO2
Molecular Weight269.10 g/mol
Exact Mass269.14
IUPAC Name3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one
SMILESCCC(C)C1C(=O)[OH+][B-](F)(F)N1Cc1ccccc1
InChIInChI=1S/C13H18BF2NO2/c1-3-10(2)12-13(18)19-14(15,16)17(12)9-11-7-5-4-6-8-11/h4-8,10,12,19H,3,9H2,1-2H3
InChIKeyJMGRSORRWHLXSS-UHFFFAOYSA-N
XLogP2.35
TPSA33.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one?
The IUPAC name of 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one (CID 135429928) is 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one.
What is the SMILES notation for 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one?
The canonical SMILES for 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one is CCC(C)C1C(=O)[OH+][B-](F)(F)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one?
The InChIKey is JMGRSORRWHLXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF2NO2/c1-3-10(2)12-13(18)19-14(15,16)17(12)9-11-7-5-4-6-8-11/h4-8,10,12,19H,3,9H2,1-2H3.
What are the key properties of 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one?
3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one has a molecular weight of 269.10 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-butan-2-yl-2,2-difluoro-1-oxonia-3-aza-2-boranuidacyclopentan-5-one is sourced from PubChem (CID 135429928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).