4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

C15H16BNO3 — CID 58414190

IUPAC4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESO=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+]C1CO
InChIInChI=1S/C15H16BNO3/c18-11-14-15(19)20-16(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11,17H2
InChIKeyLNPGTFHLFOEDKF-UHFFFAOYSA-N
MW269.11 g/mol
LogP-1.28
Rot. Bonds3

About 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (PubChem CID 58414190) has the molecular formula C15H16BNO3 and a molecular weight of 269.11 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
PubChem CID58414190
Molecular FormulaC15H16BNO3
Molecular Weight269.11 g/mol
Exact Mass269.12
IUPAC Name4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESO=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+]C1CO
InChIInChI=1S/C15H16BNO3/c18-11-14-15(19)20-16(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11,17H2
InChIKeyLNPGTFHLFOEDKF-UHFFFAOYSA-N
XLogP-1.28
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The IUPAC name of 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (CID 58414190) is 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.
What is the SMILES notation for 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The canonical SMILES for 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+]C1CO.
What is the InChIKey of 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The InChIKey is LNPGTFHLFOEDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BNO3/c18-11-14-15(19)20-16(17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,18H,11,17H2.
What are the key properties of 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one has a molecular weight of 269.11 g/mol, XLogP of -1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is sourced from PubChem (CID 58414190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).