[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid

C14H19BFNO4 — CID 91759296

IUPAC[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C14H19BFNO4/c16-13-9-12(15(18)19)2-1-11(13)10-17-5-3-14(4-6-17)20-7-8-21-14/h1-2,9,18-19H,3-8,10H2
InChIKeyPKCOMAOCGQSQQT-UHFFFAOYSA-N
MW295.12 g/mol
LogP-0.16
Rot. Bonds3

About [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid

[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid (PubChem CID 91759296) has the molecular formula C14H19BFNO4 and a molecular weight of 295.12 g/mol. Its IUPAC name is [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
PubChem CID91759296
Molecular FormulaC14H19BFNO4
Molecular Weight295.12 g/mol
Exact Mass295.14
IUPAC Name[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCC3(CC2)OCCO3)c(F)c1
InChIInChI=1S/C14H19BFNO4/c16-13-9-12(15(18)19)2-1-11(13)10-17-5-3-14(4-6-17)20-7-8-21-14/h1-2,9,18-19H,3-8,10H2
InChIKeyPKCOMAOCGQSQQT-UHFFFAOYSA-N
XLogP-0.16
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 5-0.16
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 [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid?
The IUPAC name of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid (CID 91759296) is [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid is OB(O)c1ccc(CN2CCC3(CC2)OCCO3)c(F)c1.
What is the InChIKey of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid?
The InChIKey is PKCOMAOCGQSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BFNO4/c16-13-9-12(15(18)19)2-1-11(13)10-17-5-3-14(4-6-17)20-7-8-21-14/h1-2,9,18-19H,3-8,10H2.
What are the key properties of [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid?
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid has a molecular weight of 295.12 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid is sourced from PubChem (CID 91759296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).