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

C25H31FN2O2 — CID 118302892

IUPAC3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H31FN2O2/c26-21-8-4-5-19(15-21)17-25(10-13-28(14-11-25)12-9-24(29)30)18-27-23-16-22(23)20-6-2-1-3-7-20/h1-8,15,22-23,27H,9-14,16-18H2,(H,29,30)/t22?,23-/m1/s1
InChIKeyLANYJRYUWMZBNX-OZAIVSQSSA-N
MW410.53 g/mol
LogP4.07
Rot. Bonds9

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

3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (PubChem CID 118302892) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
PubChem CID118302892
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2)CC1
InChIInChI=1S/C25H31FN2O2/c26-21-8-4-5-19(15-21)17-25(10-13-28(14-11-25)12-9-24(29)30)18-27-23-16-22(23)20-6-2-1-3-7-20/h1-8,15,22-23,27H,9-14,16-18H2,(H,29,30)/t22?,23-/m1/s1
InChIKeyLANYJRYUWMZBNX-OZAIVSQSSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 156019497
US10300051, Example 12
CID 118290222
US9994546, Example 53
CID 118297854
US9670210, Example 63 1-{[4-({[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302748
US9670210, Example 31 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302786
US9670210, Example 32 1-{[4-(4-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302792
US9670210, Example 65 1-{[4-({[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302795
US9670210, Example 74 1-{[4-(4-cyano-2-fluorobenzyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}cyclopropanecarboxylic acid
CID 118302837
US9670210, Example 64 1-{[4-({[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]amino}methyl)-4-(methoxymethyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid
CID 118302840
US10300051, Example 11
CID 118302885
US10300051, Example 13
CID 118302886
US10300051, Example 19
CID 118302887

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid (CID 118302892) is 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is LANYJRYUWMZBNX-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H31FN2O2/c26-21-8-4-5-19(15-21)17-25(10-13-28(14-11-25)12-9-24(29)30)18-27-23-16-22(23)20-6-2-1-3-7-20/h1-8,15,22-23,27H,9-14,16-18H2,(H,29,30)/t22?,23-/m1/s1.
What are the key properties of 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid?
3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 410.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 118302892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).