(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

C22H28N2O2 — CID 54441255

IUPAC(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCCn1cccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-2-24-16-8-13-21(24)20(18-9-4-3-5-10-18)12-7-15-23-14-6-11-19(17-23)22(25)26/h3-5,8-10,12-13,16,19H,2,6-7,11,14-15,17H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyWOGDAAPNOVKWJT-LJQANCHMSA-N
MW352.48 g/mol
LogP4.13
Rot. Bonds7

About (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (PubChem CID 54441255) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
PubChem CID54441255
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCCn1cccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C22H28N2O2/c1-2-24-16-8-13-21(24)20(18-9-4-3-5-10-18)12-7-15-23-14-6-11-19(17-23)22(25)26/h3-5,8-10,12-13,16,19H,2,6-7,11,14-15,17H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyWOGDAAPNOVKWJT-LJQANCHMSA-N
XLogP4.13
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54043289
1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 70432962
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70482277
1-(1-ethylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 43638872
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (CID 54441255) is (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is CCn1cccc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is WOGDAAPNOVKWJT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-24-16-8-13-21(24)20(18-9-4-3-5-10-18)12-7-15-23-14-6-11-19(17-23)22(25)26/h3-5,8-10,12-13,16,19H,2,6-7,11,14-15,17H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54441255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).