(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid

C17H23NO2 — CID 82488852

IUPAC(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
SMILESCc1cc(C)c(/C(=C/C(=O)O)C2CCNCC2)c(C)c1
InChIInChI=1S/C17H23NO2/c1-11-8-12(2)17(13(3)9-11)15(10-16(19)20)14-4-6-18-7-5-14/h8-10,14,18H,4-7H2,1-3H3,(H,19,20)/b15-10+
InChIKeyQOBRQTVDVPRUET-XNTDXEJSSA-N
MW273.38 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid

(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid (PubChem CID 82488852) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
PubChem CID82488852
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
SMILESCc1cc(C)c(/C(=C/C(=O)O)C2CCNCC2)c(C)c1
InChIInChI=1S/C17H23NO2/c1-11-8-12(2)17(13(3)9-11)15(10-16(19)20)14-4-6-18-7-5-14/h8-10,14,18H,4-7H2,1-3H3,(H,19,20)/b15-10+
InChIKeyQOBRQTVDVPRUET-XNTDXEJSSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.08
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-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 82484136
(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid
CID 82049340
(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
CID 82048785
(E)-3-cyclobutyl-3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoic acid
CID 82301735
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
2-[ethyl(piperidin-4-yl)amino]-1-(2,4,6-trimethylphenyl)ethanone
CID 62031654
(4-hydroxycyclohexyl)-(2,4,6-trimethylphenyl)methanone
CID 116920159
4-(2,3,5-trimethylphenyl)piperidine
CID 117292122
(E)-3-cyclopentyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82305589
3,4,6-trimethyl-2-piperidin-4-yl-1H-indole
CID 84630546
N-(3,5-dimethylphenyl)-N-methylpiperidine-4-carboxamide
CID 62002271
aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid
CID 160806727

Frequently Asked Questions

What is the IUPAC name of (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid (CID 82488852) is (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid is Cc1cc(C)c(/C(=C/C(=O)O)C2CCNCC2)c(C)c1.
What is the InChIKey of (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
The InChIKey is QOBRQTVDVPRUET-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-8-12(2)17(13(3)9-11)15(10-16(19)20)14-4-6-18-7-5-14/h8-10,14,18H,4-7H2,1-3H3,(H,19,20)/b15-10+.
What are the key properties of (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid?
(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).