(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol

C15H23BN2O3 — CID 74789155

IUPAC(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol
SMILESCC1(C)OB(/C=C/c2cccnc2[C@H](N)CO)OC1(C)C
InChIInChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)8-7-11-6-5-9-18-13(11)12(17)10-19/h5-9,12,19H,10,17H2,1-4H3/b8-7+/t12-/m1/s1
InChIKeyWLHFKZPBKANYDE-ABZNLYFFSA-N
MW290.17 g/mol
LogP1.72
Rot. Bonds4

About (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol

(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol (PubChem CID 74789155) has the molecular formula C15H23BN2O3 and a molecular weight of 290.17 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol
PubChem CID74789155
Molecular FormulaC15H23BN2O3
Molecular Weight290.17 g/mol
Exact Mass290.18
IUPAC Name(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol
SMILESCC1(C)OB(/C=C/c2cccnc2[C@H](N)CO)OC1(C)C
InChIInChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)8-7-11-6-5-9-18-13(11)12(17)10-19/h5-9,12,19H,10,17H2,1-4H3/b8-7+/t12-/m1/s1
InChIKeyWLHFKZPBKANYDE-ABZNLYFFSA-N
XLogP1.72
TPSA77.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 51.72
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 (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol (CID 74789155) is (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol is CC1(C)OB(/C=C/c2cccnc2[C@H](N)CO)OC1(C)C.
What is the InChIKey of (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol?
The InChIKey is WLHFKZPBKANYDE-ABZNLYFFSA-N. The full InChI is InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)8-7-11-6-5-9-18-13(11)12(17)10-19/h5-9,12,19H,10,17H2,1-4H3/b8-7+/t12-/m1/s1.
What are the key properties of (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol?
(2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol has a molecular weight of 290.17 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 74789155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).