3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

C15H21BN2O2 — CID 57416728

IUPAC3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(/C=C/c2cncc([C@H]3CN3)c2)OC1(C)C
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)6-5-11-7-12(9-17-8-11)13-10-18-13/h5-9,13,18H,10H2,1-4H3/b6-5+/t13-/m1/s1
InChIKeyXBNNYCYNSCPFJD-URWSZGRFSA-N
MW272.16 g/mol
LogP2.37
Rot. Bonds3

About 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 57416728) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID57416728
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC Name3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(/C=C/c2cncc([C@H]3CN3)c2)OC1(C)C
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)6-5-11-7-12(9-17-8-11)13-10-18-13/h5-9,13,18H,10H2,1-4H3/b6-5+/t13-/m1/s1
InChIKeyXBNNYCYNSCPFJD-URWSZGRFSA-N
XLogP2.37
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 57416728) is 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(/C=C/c2cncc([C@H]3CN3)c2)OC1(C)C.
What is the InChIKey of 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is XBNNYCYNSCPFJD-URWSZGRFSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)6-5-11-7-12(9-17-8-11)13-10-18-13/h5-9,13,18H,10H2,1-4H3/b6-5+/t13-/m1/s1.
What are the key properties of 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 272.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-aziridin-2-yl]-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 57416728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).