[4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid

C13H20BNO3 — CID 170671016

IUPAC[4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid
SMILESCCN1CC[C@@H](c2ccc(B(O)O)cc2)[C@H](O)C1
InChIInChI=1S/C13H20BNO3/c1-2-15-8-7-12(13(16)9-15)10-3-5-11(6-4-10)14(17)18/h3-6,12-13,16-18H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeySZHVCYUMYZDGTK-QWHCGFSZSA-N
MW249.12 g/mol
LogP-0.46
Rot. Bonds3

About [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid

[4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid (PubChem CID 170671016) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid
PubChem CID170671016
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid
SMILESCCN1CC[C@@H](c2ccc(B(O)O)cc2)[C@H](O)C1
InChIInChI=1S/C13H20BNO3/c1-2-15-8-7-12(13(16)9-15)10-3-5-11(6-4-10)14(17)18/h3-6,12-13,16-18H,2,7-9H2,1H3/t12-,13+/m0/s1
InChIKeySZHVCYUMYZDGTK-QWHCGFSZSA-N
XLogP-0.46
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid?
The IUPAC name of [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid (CID 170671016) is [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid is CCN1CC[C@@H](c2ccc(B(O)O)cc2)[C@H](O)C1.
What is the InChIKey of [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid?
The InChIKey is SZHVCYUMYZDGTK-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-2-15-8-7-12(13(16)9-15)10-3-5-11(6-4-10)14(17)18/h3-6,12-13,16-18H,2,7-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid?
[4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of -0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-1-ethyl-3-hydroxypiperidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 170671016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).