3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 76909479

IUPAC3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCOC1CCN(Cc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C17H23NO3/c1-2-21-16-8-10-18(11-9-16)13-15-5-3-4-14(12-15)6-7-17(19)20/h3-7,12,16H,2,8-11,13H2,1H3,(H,19,20)
InChIKeyHAHBALWIWKTRMG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.79
Rot. Bonds6

About 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76909479) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76909479
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCOC1CCN(Cc2cccc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C17H23NO3/c1-2-21-16-8-10-18(11-9-16)13-15-5-3-4-14(12-15)6-7-17(19)20/h3-7,12,16H,2,8-11,13H2,1H3,(H,19,20)
InChIKeyHAHBALWIWKTRMG-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.79
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-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 81151833
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
3-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 77109655
N-[[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62426943
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
2-[4-[(4-ethoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345726
5-[(4-ethoxypiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61218614
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76909479) is 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is CCOC1CCN(Cc2cccc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is HAHBALWIWKTRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-16-8-10-18(11-9-16)13-15-5-3-4-14(12-15)6-7-17(19)20/h3-7,12,16H,2,8-11,13H2,1H3,(H,19,20).
What are the key properties of 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).