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

C25H30F3NO5S — CID 87570557

IUPAC(2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid
SMILESC[C@H]1CN(C[C@](C)(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H30F3NO5S/c1-18-16-29(17-23(2,22(30)31)15-19-8-5-4-6-9-19)13-12-24(18,3)20-10-7-11-21(14-20)34-35(32,33)25(26,27)28/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,30,31)/t18-,23-,24+/m0/s1
InChIKeyKCFMEHMXFLRMTG-GKVQRAMASA-N
MW513.58 g/mol
LogP4.85
Rot. Bonds8

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

(2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 87570557) has the molecular formula C25H30F3NO5S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid
PubChem CID87570557
Molecular FormulaC25H30F3NO5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name(2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid
SMILESC[C@H]1CN(C[C@](C)(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H30F3NO5S/c1-18-16-29(17-23(2,22(30)31)15-19-8-5-4-6-9-19)13-12-24(18,3)20-10-7-11-21(14-20)34-35(32,33)25(26,27)28/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,30,31)/t18-,23-,24+/m0/s1
InChIKeyKCFMEHMXFLRMTG-GKVQRAMASA-N
XLogP4.85
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 ≤ 54.85
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 (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid (CID 87570557) is (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid is C[C@H]1CN(C[C@](C)(Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid?
The InChIKey is KCFMEHMXFLRMTG-GKVQRAMASA-N. The full InChI is InChI=1S/C25H30F3NO5S/c1-18-16-29(17-23(2,22(30)31)15-19-8-5-4-6-9-19)13-12-24(18,3)20-10-7-11-21(14-20)34-35(32,33)25(26,27)28/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,30,31)/t18-,23-,24+/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid?
(2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 513.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 87570557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).