2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid

C16H20F3NO2 — CID 69066214

IUPAC2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CCN[C@@H](Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO2/c1-10(15(21)22)12-6-7-20-14(9-12)8-11-2-4-13(5-3-11)16(17,18)19/h2-5,10,12,14,20H,6-9H2,1H3,(H,21,22)/t10?,12-,14-/m0/s1
InChIKeyVJKAZJWRZIUYDQ-NVAMKISNSA-N
MW315.33 g/mol
LogP3.34
Rot. Bonds4

About 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid

2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid (PubChem CID 69066214) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid
PubChem CID69066214
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CCN[C@@H](Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO2/c1-10(15(21)22)12-6-7-20-14(9-12)8-11-2-4-13(5-3-11)16(17,18)19/h2-5,10,12,14,20H,6-9H2,1H3,(H,21,22)/t10?,12-,14-/m0/s1
InChIKeyVJKAZJWRZIUYDQ-NVAMKISNSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid (CID 69066214) is 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid is CC(C(=O)O)[C@H]1CCN[C@@H](Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid?
The InChIKey is VJKAZJWRZIUYDQ-NVAMKISNSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-10(15(21)22)12-6-7-20-14(9-12)8-11-2-4-13(5-3-11)16(17,18)19/h2-5,10,12,14,20H,6-9H2,1H3,(H,21,22)/t10?,12-,14-/m0/s1.
What are the key properties of 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid?
2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid has a molecular weight of 315.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 69066214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).