(2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol

C22H24BrNO — CID 102324964

IUPAC(2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol
SMILESC=C[C@H]1C[C@@H](O)C[C@@H](/C=C/c2ccccc2Br)N1Cc1ccccc1
InChIInChI=1S/C22H24BrNO/c1-2-19-14-21(25)15-20(13-12-18-10-6-7-11-22(18)23)24(19)16-17-8-4-3-5-9-17/h2-13,19-21,25H,1,14-16H2/b13-12+/t19-,20+,21+/m0/s1
InChIKeyMYEZEPMLNFXLLF-BDRHDCMESA-N
MW398.34 g/mol
LogP5.04
Rot. Bonds5

About (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol

(2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol (PubChem CID 102324964) has the molecular formula C22H24BrNO and a molecular weight of 398.34 g/mol. Its IUPAC name is (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol.

Molecular Properties

Compound Name(2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol
PubChem CID102324964
Molecular FormulaC22H24BrNO
Molecular Weight398.34 g/mol
Exact Mass397.10
IUPAC Name(2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol
SMILESC=C[C@H]1C[C@@H](O)C[C@@H](/C=C/c2ccccc2Br)N1Cc1ccccc1
InChIInChI=1S/C22H24BrNO/c1-2-19-14-21(25)15-20(13-12-18-10-6-7-11-22(18)23)24(19)16-17-8-4-3-5-9-17/h2-13,19-21,25H,1,14-16H2/b13-12+/t19-,20+,21+/m0/s1
InChIKeyMYEZEPMLNFXLLF-BDRHDCMESA-N
XLogP5.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol?
The IUPAC name of (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol (CID 102324964) is (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol.
What is the SMILES notation for (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol?
The canonical SMILES for (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol is C=C[C@H]1C[C@@H](O)C[C@@H](/C=C/c2ccccc2Br)N1Cc1ccccc1.
What is the InChIKey of (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol?
The InChIKey is MYEZEPMLNFXLLF-BDRHDCMESA-N. The full InChI is InChI=1S/C22H24BrNO/c1-2-19-14-21(25)15-20(13-12-18-10-6-7-11-22(18)23)24(19)16-17-8-4-3-5-9-17/h2-13,19-21,25H,1,14-16H2/b13-12+/t19-,20+,21+/m0/s1.
What are the key properties of (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol?
(2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol has a molecular weight of 398.34 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-1-benzyl-2-[(E)-2-(2-bromophenyl)ethenyl]-6-ethenylpiperidin-4-ol is sourced from PubChem (CID 102324964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).