(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid

C16H21NO2 — CID 82484136

IUPAC(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
SMILESCc1ccc(/C(=C/C(=O)O)C2CCNCC2)cc1C
InChIInChI=1S/C16H21NO2/c1-11-3-4-14(9-12(11)2)15(10-16(18)19)13-5-7-17-8-6-13/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,18,19)/b15-10+
InChIKeyIYTDXQPGWKPVOA-XNTDXEJSSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds3

About (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid

(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid (PubChem CID 82484136) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
PubChem CID82484136
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
SMILESCc1ccc(/C(=C/C(=O)O)C2CCNCC2)cc1C
InChIInChI=1S/C16H21NO2/c1-11-3-4-14(9-12(11)2)15(10-16(18)19)13-5-7-17-8-6-13/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,18,19)/b15-10+
InChIKeyIYTDXQPGWKPVOA-XNTDXEJSSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 82488852
(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
CID 82050072
(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
CID 82048785
(E)-3-(5-fluoro-2-methoxyphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 98022250
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
N,3,4-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554368
(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
(E)-3-(4-bromophenyl)-3-cyclopentylprop-2-enoic acid
CID 82308028
(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid
CID 82288866
(E)-3-cyclobutyl-3-(2-oxo-1,3-dihydroindol-5-yl)prop-2-enoic acid
CID 82299852
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid (CID 82484136) is (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid is Cc1ccc(/C(=C/C(=O)O)C2CCNCC2)cc1C.
What is the InChIKey of (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid?
The InChIKey is IYTDXQPGWKPVOA-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-3-4-14(9-12(11)2)15(10-16(18)19)13-5-7-17-8-6-13/h3-4,9-10,13,17H,5-8H2,1-2H3,(H,18,19)/b15-10+.
What are the key properties of (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid?
(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid is sourced from PubChem (CID 82484136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).