(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate

C12H12F3NO2 — CID 11885542

IUPAC(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
InChIKeyUMJACUAPLJFIAQ-VHSXEESVSA-N
MW259.23 g/mol
LogP-0.27
Rot. Bonds2

About (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate

(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate (PubChem CID 11885542) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
PubChem CID11885542
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
InChIKeyUMJACUAPLJFIAQ-VHSXEESVSA-N
XLogP-0.27
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
The IUPAC name of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate (CID 11885542) is (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate is O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
The InChIKey is UMJACUAPLJFIAQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate has a molecular weight of 259.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 11885542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).