(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

C23H27NO2 — CID 53318777

IUPAC(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C23H27NO2/c1-18-9-5-6-13-21(18)22(19-10-3-2-4-11-19)14-8-16-24-15-7-12-20(17-24)23(25)26/h2-6,9-11,13-14,20H,7-8,12,15-17H2,1H3,(H,25,26)/b22-14+/t20-/m1/s1
InChIKeyLLKXPFRQTPXSFH-YRXLECQKSA-N
MW349.47 g/mol
LogP4.61
Rot. Bonds6

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

(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53318777) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
PubChem CID53318777
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C23H27NO2/c1-18-9-5-6-13-21(18)22(19-10-3-2-4-11-19)14-8-16-24-15-7-12-20(17-24)23(25)26/h2-6,9-11,13-14,20H,7-8,12,15-17H2,1H3,(H,25,26)/b22-14+/t20-/m1/s1
InChIKeyLLKXPFRQTPXSFH-YRXLECQKSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (CID 53318777) is (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is Cc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is LLKXPFRQTPXSFH-YRXLECQKSA-N. The full InChI is InChI=1S/C23H27NO2/c1-18-9-5-6-13-21(18)22(19-10-3-2-4-11-19)14-8-16-24-15-7-12-20(17-24)23(25)26/h2-6,9-11,13-14,20H,7-8,12,15-17H2,1H3,(H,25,26)/b22-14+/t20-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53318777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).