(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid

C21H21NO3 — CID 67133158

IUPAC(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C(\c1ccccc1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21NO3/c23-20(24)15-19(16-7-3-1-4-8-16)17-11-13-22(14-12-17)21(25)18-9-5-2-6-10-18/h1-10,15,17H,11-14H2,(H,23,24)/b19-15+
InChIKeyQEAOBZVHUSWBML-XDJHFCHBSA-N
MW335.40 g/mol
LogP3.71
Rot. Bonds4

About (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid

(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid (PubChem CID 67133158) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid
PubChem CID67133158
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid
SMILESO=C(O)/C=C(\c1ccccc1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21NO3/c23-20(24)15-19(16-7-3-1-4-8-16)17-11-13-22(14-12-17)21(25)18-9-5-2-6-10-18/h1-10,15,17H,11-14H2,(H,23,24)/b19-15+
InChIKeyQEAOBZVHUSWBML-XDJHFCHBSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(1-benzoylpiperidin-4-yl)-3-phenylpropane-1,3-dione
CID 15428765
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
phenyl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 2822452
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
4-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119177742
1-(1-benzoylpiperidin-4-yl)-3-(dimethylamino)propan-1-one
CID 59178266
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid (CID 67133158) is (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid is O=C(O)/C=C(\c1ccccc1)C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid?
The InChIKey is QEAOBZVHUSWBML-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H21NO3/c23-20(24)15-19(16-7-3-1-4-8-16)17-11-13-22(14-12-17)21(25)18-9-5-2-6-10-18/h1-10,15,17H,11-14H2,(H,23,24)/b19-15+.
What are the key properties of (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid?
(Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 67133158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).