[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid

C13H19BClNO3 — CID 91759291

IUPAC[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H19BClNO3/c15-12-10-11(14(17)18)4-5-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10,17-18H,1-3,6-9H2
InChIKeyKRXGYKOIVCSEEM-UHFFFAOYSA-N
MW283.56 g/mol
LogP0.88
Rot. Bonds6

About [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid

[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid (PubChem CID 91759291) has the molecular formula C13H19BClNO3 and a molecular weight of 283.56 g/mol. Its IUPAC name is [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid
PubChem CID91759291
Molecular FormulaC13H19BClNO3
Molecular Weight283.56 g/mol
Exact Mass283.11
IUPAC Name[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H19BClNO3/c15-12-10-11(14(17)18)4-5-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10,17-18H,1-3,6-9H2
InChIKeyKRXGYKOIVCSEEM-UHFFFAOYSA-N
XLogP0.88
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.56
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]boronic acid
CID 169002752
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
3-chloro-4-(3-morpholin-4-ylpropoxy)aniline
CID 123911683
[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 113276578
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
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CID 82921916

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid?
The IUPAC name of [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid (CID 91759291) is [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid is OB(O)c1ccc(OCCCN2CCCC2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid?
The InChIKey is KRXGYKOIVCSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BClNO3/c15-12-10-11(14(17)18)4-5-13(12)19-9-3-8-16-6-1-2-7-16/h4-5,10,17-18H,1-3,6-9H2.
What are the key properties of [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid?
[3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid has a molecular weight of 283.56 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]boronic acid is sourced from PubChem (CID 91759291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).