2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid

C25H30F3NO5S — CID 87280330

IUPAC2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
SMILESCC1CN(CC(Cc2ccccc2)C(=O)O)C[C@H](C)C1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H30F3NO5S/c1-17-14-29(16-20(23(30)31)12-19-8-5-4-6-9-19)15-18(2)24(17,3)21-10-7-11-22(13-21)34-35(32,33)25(26,27)28/h4-11,13,17-18,20H,12,14-16H2,1-3H3,(H,30,31)/t17-,18?,20?,24?/m0/s1
InChIKeyDLCNDQHQWWENRS-ZDWNJRRHSA-N
MW513.58 g/mol
LogP4.70
Rot. Bonds8

About 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid

2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid (PubChem CID 87280330) has the molecular formula C25H30F3NO5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
PubChem CID87280330
Molecular FormulaC25H30F3NO5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
SMILESCC1CN(CC(Cc2ccccc2)C(=O)O)C[C@H](C)C1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H30F3NO5S/c1-17-14-29(16-20(23(30)31)12-19-8-5-4-6-9-19)15-18(2)24(17,3)21-10-7-11-22(13-21)34-35(32,33)25(26,27)28/h4-11,13,17-18,20H,12,14-16H2,1-3H3,(H,30,31)/t17-,18?,20?,24?/m0/s1
InChIKeyDLCNDQHQWWENRS-ZDWNJRRHSA-N
XLogP4.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.70
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)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid (CID 87280330) is 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid is CC1CN(CC(Cc2ccccc2)C(=O)O)C[C@H](C)C1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is DLCNDQHQWWENRS-ZDWNJRRHSA-N. The full InChI is InChI=1S/C25H30F3NO5S/c1-17-14-29(16-20(23(30)31)12-19-8-5-4-6-9-19)15-18(2)24(17,3)21-10-7-11-22(13-21)34-35(32,33)25(26,27)28/h4-11,13,17-18,20H,12,14-16H2,1-3H3,(H,30,31)/t17-,18?,20?,24?/m0/s1.
What are the key properties of 2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
2-benzyl-3-[(3R)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 513.58 g/mol, XLogP of 4.70, 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)-3,4,5-trimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 87280330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).