[6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid

C11H17BN2O2S — CID 164859944

IUPAC[6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid
SMILESNc1ncc(B(O)O)cc1SCC1CCCC1
InChIInChI=1S/C11H17BN2O2S/c13-11-10(5-9(6-14-11)12(15)16)17-7-8-3-1-2-4-8/h5-6,8,15-16H,1-4,7H2,(H2,13,14)
InChIKeyLEFLCROEZIVDGQ-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.63
Rot. Bonds4

About [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid

[6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid (PubChem CID 164859944) has the molecular formula C11H17BN2O2S and a molecular weight of 252.15 g/mol. Its IUPAC name is [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid
PubChem CID164859944
Molecular FormulaC11H17BN2O2S
Molecular Weight252.15 g/mol
Exact Mass252.11
IUPAC Name[6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid
SMILESNc1ncc(B(O)O)cc1SCC1CCCC1
InChIInChI=1S/C11H17BN2O2S/c13-11-10(5-9(6-14-11)12(15)16)17-7-8-3-1-2-4-8/h5-6,8,15-16H,1-4,7H2,(H2,13,14)
InChIKeyLEFLCROEZIVDGQ-UHFFFAOYSA-N
XLogP0.63
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.63
H-Bond Donors ≤ 53
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 [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid (CID 164859944) is [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid is Nc1ncc(B(O)O)cc1SCC1CCCC1.
What is the InChIKey of [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid?
The InChIKey is LEFLCROEZIVDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O2S/c13-11-10(5-9(6-14-11)12(15)16)17-7-8-3-1-2-4-8/h5-6,8,15-16H,1-4,7H2,(H2,13,14).
What are the key properties of [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid?
[6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid has a molecular weight of 252.15 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(cyclopentylmethylsulfanyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 164859944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).