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

C26H32FNO2 — CID 158275995

IUPAC3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccccc2F)CC1
InChIInChI=1S/C26H32FNO2/c27-24-9-5-4-8-22(24)19-26(13-16-28(17-14-26)15-11-25(29)30)12-10-21-18-23(21)20-6-2-1-3-7-20/h1-9,21,23H,10-19H2,(H,29,30)/t21-,23?/m1/s1
InChIKeyGJPOAQREQSDBFY-FKHAVUOCSA-N
MW409.55 g/mol
LogP5.51
Rot. Bonds9

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

3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 158275995) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
PubChem CID158275995
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccccc2F)CC1
InChIInChI=1S/C26H32FNO2/c27-24-9-5-4-8-22(24)19-26(13-16-28(17-14-26)15-11-25(29)30)12-10-21-18-23(21)20-6-2-1-3-7-20/h1-9,21,23H,10-19H2,(H,29,30)/t21-,23?/m1/s1
InChIKeyGJPOAQREQSDBFY-FKHAVUOCSA-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-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid (CID 158275995) is 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CC[C@@H]2CC2c2ccccc2)(Cc2ccccc2F)CC1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
The InChIKey is GJPOAQREQSDBFY-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H32FNO2/c27-24-9-5-4-8-22(24)19-26(13-16-28(17-14-26)15-11-25(29)30)12-10-21-18-23(21)20-6-2-1-3-7-20/h1-9,21,23H,10-19H2,(H,29,30)/t21-,23?/m1/s1.
What are the key properties of 3-[4-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid?
3-[4-[(2-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-[(2-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 158275995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).