3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid

C26H32FNO2 — CID 149349890

IUPAC3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2)CC1
InChIInChI=1S/C26H32FNO2/c27-23-8-4-5-20(17-23)19-26(12-15-28(16-13-26)14-10-25(29)30)11-9-22-18-24(22)21-6-2-1-3-7-21/h1-8,17,22,24H,9-16,18-19H2,(H,29,30)/t22-,24?/m1/s1
InChIKeyYFUQTIZVLVREGQ-LETIRJCYSA-N
MW409.55 g/mol
LogP5.51
Rot. Bonds9

About 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid

3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 149349890) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
PubChem CID149349890
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2)CC1
InChIInChI=1S/C26H32FNO2/c27-23-8-4-5-20(17-23)19-26(12-15-28(16-13-26)14-10-25(29)30)11-9-22-18-24(22)21-6-2-1-3-7-21/h1-8,17,22,24H,9-16,18-19H2,(H,29,30)/t22-,24?/m1/s1
InChIKeyYFUQTIZVLVREGQ-LETIRJCYSA-N
XLogP5.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R,E)-1-(4-(2-fluorophenyl)-4-o-tolylbut-3-enyl)piperidine-3-carboxylic acid
CID 50941729
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53318587
(3R)-1-[(E)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318650
(3R)-1-[(E)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318700
(3R)-1-[4,4-bis(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321158
(3R)-1-[(E)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321160
1-(4,4-Diphenylbut-3-enyl)-3-fluoropiperidine-3-carboxylic acid
CID 53321217
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
(3R)-1-[(Z)-4-(2-ethylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53325105
(3R)-1-[(Z)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326404
(3R)-1-[(Z)-4-(4-fluoro-2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326405
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-(2-methylphenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53326407

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (CID 149349890) is 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is YFUQTIZVLVREGQ-LETIRJCYSA-N. The full InChI is InChI=1S/C26H32FNO2/c27-23-8-4-5-20(17-23)19-26(12-15-28(16-13-26)14-10-25(29)30)11-9-22-18-24(22)21-6-2-1-3-7-21/h1-8,17,22,24H,9-16,18-19H2,(H,29,30)/t22-,24?/m1/s1.
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 409.55 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 149349890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).