4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid

C17H21NO4 — CID 126779867

IUPAC4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC1CCCN(C(=O)C=Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H21NO4/c1-2-22-15-4-3-11-18(12-15)16(19)10-7-13-5-8-14(9-6-13)17(20)21/h5-10,15H,2-4,11-12H2,1H3,(H,20,21)
InChIKeyRYVRHVBRZHOISP-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.43
Rot. Bonds5

About 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 126779867) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID126779867
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC1CCCN(C(=O)C=Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H21NO4/c1-2-22-15-4-3-11-18(12-15)16(19)10-7-13-5-8-14(9-6-13)17(20)21/h5-10,15H,2-4,11-12H2,1H3,(H,20,21)
InChIKeyRYVRHVBRZHOISP-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.43
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

3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
(E)-1-[3-(6-methoxypyridazin-3-yl)oxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 117054743
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 102964360
3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821760
[4-(aminomethyl)phenyl]-(3-ethoxypiperidin-1-yl)methanone
CID 54985369
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
CID 86971190
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid (CID 126779867) is 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid is CCOC1CCCN(C(=O)C=Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is RYVRHVBRZHOISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-22-15-4-3-11-18(12-15)16(19)10-7-13-5-8-14(9-6-13)17(20)21/h5-10,15H,2-4,11-12H2,1H3,(H,20,21).
What are the key properties of 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 126779867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).