2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid

C24H28F3NO5S — CID 87280327

IUPAC2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
SMILESC[C@H]1CN(CC(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO5S/c1-17-15-28(16-19(22(29)30)13-18-7-4-3-5-8-18)12-11-23(17,2)20-9-6-10-21(14-20)33-34(31,32)24(25,26)27/h3-10,14,17,19H,11-13,15-16H2,1-2H3,(H,29,30)/t17-,19?,23+/m0/s1
InChIKeyNOAJMAQLUZZNDK-MDGGQCKNSA-N
MW499.55 g/mol
LogP4.46
Rot. Bonds8

About 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid

2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid (PubChem CID 87280327) has the molecular formula C24H28F3NO5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
PubChem CID87280327
Molecular FormulaC24H28F3NO5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
SMILESC[C@H]1CN(CC(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO5S/c1-17-15-28(16-19(22(29)30)13-18-7-4-3-5-8-18)12-11-23(17,2)20-9-6-10-21(14-20)33-34(31,32)24(25,26)27/h3-10,14,17,19H,11-13,15-16H2,1-2H3,(H,29,30)/t17-,19?,23+/m0/s1
InChIKeyNOAJMAQLUZZNDK-MDGGQCKNSA-N
XLogP4.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid (CID 87280327) is 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid is C[C@H]1CN(CC(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is NOAJMAQLUZZNDK-MDGGQCKNSA-N. The full InChI is InChI=1S/C24H28F3NO5S/c1-17-15-28(16-19(22(29)30)13-18-7-4-3-5-8-18)12-11-23(17,2)20-9-6-10-21(14-20)33-34(31,32)24(25,26)27/h3-10,14,17,19H,11-13,15-16H2,1-2H3,(H,29,30)/t17-,19?,23+/m0/s1.
What are the key properties of 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 499.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 87280327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).