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

C14H19BClNO4 — CID 91759297

IUPAC[4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(Cl)c(CN2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C14H19BClNO4/c16-13-2-1-12(15(18)19)9-11(13)10-17-5-3-14(4-6-17)20-7-8-21-14/h1-2,9,18-19H,3-8,10H2
InChIKeyZZIGZEUJULOYDA-UHFFFAOYSA-N
MW311.57 g/mol
LogP0.36
Rot. Bonds3

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

[4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid (PubChem CID 91759297) has the molecular formula C14H19BClNO4 and a molecular weight of 311.57 g/mol. Its IUPAC name is [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid
PubChem CID91759297
Molecular FormulaC14H19BClNO4
Molecular Weight311.57 g/mol
Exact Mass311.11
IUPAC Name[4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(Cl)c(CN2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C14H19BClNO4/c16-13-2-1-12(15(18)19)9-11(13)10-17-5-3-14(4-6-17)20-7-8-21-14/h1-2,9,18-19H,3-8,10H2
InChIKeyZZIGZEUJULOYDA-UHFFFAOYSA-N
XLogP0.36
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.57
LogP ≤ 50.36
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-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid?
The IUPAC name of [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid (CID 91759297) is [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid is OB(O)c1ccc(Cl)c(CN2CCC3(CC2)OCCO3)c1.
What is the InChIKey of [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid?
The InChIKey is ZZIGZEUJULOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BClNO4/c16-13-2-1-12(15(18)19)9-11(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-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid?
[4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid has a molecular weight of 311.57 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 91759297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).