(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one

C15H18BrNO3 — CID 51682318

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C15H18BrNO3/c1-20-14-6-5-12(16)9-11(14)4-7-15(19)17-8-2-3-13(18)10-17/h4-7,9,13,18H,2-3,8,10H2,1H3/b7-4+/t13-/m0/s1
InChIKeyFIWBVHJINVNYDY-LVDDQXARSA-N
MW340.22 g/mol
LogP2.45
Rot. Bonds3

About (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 51682318) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID51682318
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C15H18BrNO3/c1-20-14-6-5-12(16)9-11(14)4-7-15(19)17-8-2-3-13(18)10-17/h4-7,9,13,18H,2-3,8,10H2,1H3/b7-4+/t13-/m0/s1
InChIKeyFIWBVHJINVNYDY-LVDDQXARSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976758
2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974
2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126790434
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 44757959

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 51682318) is (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is FIWBVHJINVNYDY-LVDDQXARSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-14-6-5-12(16)9-11(14)4-7-15(19)17-8-2-3-13(18)10-17/h4-7,9,13,18H,2-3,8,10H2,1H3/b7-4+/t13-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 340.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 51682318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).