3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid

C15H15F6NO2 — CID 58466100

IUPAC3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H15F6NO2/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)22-4-3-9(8-22)1-2-13(23)24/h5-7,9H,1-4,8H2,(H,23,24)
InChIKeyFTEKCMYFIYZFGD-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.42
Rot. Bonds4

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid

3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 58466100) has the molecular formula C15H15F6NO2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
PubChem CID58466100
Molecular FormulaC15H15F6NO2
Molecular Weight355.28 g/mol
Exact Mass355.10
IUPAC Name3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H15F6NO2/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)22-4-3-9(8-22)1-2-13(23)24/h5-7,9H,1-4,8H2,(H,23,24)
InChIKeyFTEKCMYFIYZFGD-UHFFFAOYSA-N
XLogP4.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid (CID 58466100) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is FTEKCMYFIYZFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO2/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)22-4-3-9(8-22)1-2-13(23)24/h5-7,9H,1-4,8H2,(H,23,24).
What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 355.28 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 58466100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).