(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid

C24H28FNO2 — CID 53325105

IUPAC(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C24H28FNO2/c1-2-18-9-3-4-11-20(18)21(22-12-5-6-14-23(22)25)13-8-16-26-15-7-10-19(17-26)24(27)28/h3-6,9,11-14,19H,2,7-8,10,15-17H2,1H3,(H,27,28)/b21-13-/t19-/m1/s1
InChIKeyJFXUNHMGUSTRHG-UOIFGXKSSA-N
MW381.49 g/mol
LogP5.01
Rot. Bonds7

About (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53325105) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID53325105
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C24H28FNO2/c1-2-18-9-3-4-11-20(18)21(22-12-5-6-14-23(22)25)13-8-16-26-15-7-10-19(17-26)24(27)28/h3-6,9,11-14,19H,2,7-8,10,15-17H2,1H3,(H,27,28)/b21-13-/t19-/m1/s1
InChIKeyJFXUNHMGUSTRHG-UOIFGXKSSA-N
XLogP5.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid (CID 53325105) is (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid is CCc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F.
What is the InChIKey of (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is JFXUNHMGUSTRHG-UOIFGXKSSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-2-18-9-3-4-11-20(18)21(22-12-5-6-14-23(22)25)13-8-16-26-15-7-10-19(17-26)24(27)28/h3-6,9,11-14,19H,2,7-8,10,15-17H2,1H3,(H,27,28)/b21-13-/t19-/m1/s1.
What are the key properties of (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 381.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53325105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).