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

C17H22F3NO5S — CID 91302081

IUPAC3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
SMILESC[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO5S/c1-12-11-21(8-6-15(22)23)9-7-16(12,2)13-4-3-5-14(10-13)26-27(24,25)17(18,19)20/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyKYKNJINUWKUKGC-BLLLJJGKSA-N
MW409.43 g/mol
LogP2.99
Rot. Bonds6

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

3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid (PubChem CID 91302081) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
PubChem CID91302081
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Name3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid
SMILESC[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO5S/c1-12-11-21(8-6-15(22)23)9-7-16(12,2)13-4-3-5-14(10-13)26-27(24,25)17(18,19)20/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyKYKNJINUWKUKGC-BLLLJJGKSA-N
XLogP2.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.99
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 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid (CID 91302081) is 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid is C[C@H]1CN(CCC(=O)O)CC[C@@]1(C)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
The InChIKey is KYKNJINUWKUKGC-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H22F3NO5S/c1-12-11-21(8-6-15(22)23)9-7-16(12,2)13-4-3-5-14(10-13)26-27(24,25)17(18,19)20/h3-5,10,12H,6-9,11H2,1-2H3,(H,22,23)/t12-,16+/m0/s1.
What are the key properties of 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid?
3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid has a molecular weight of 409.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 91302081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).