(3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate

C12H12F3NO2 — CID 11885541

IUPAC(3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m0/s1
InChIKeyCDBDQHBPLLUGEZ-DTWKUNHWSA-N
MW259.23 g/mol
LogP-0.27
Rot. Bonds2

About (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate

(3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate (PubChem CID 11885541) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
PubChem CID11885541
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m0/s1
InChIKeyCDBDQHBPLLUGEZ-DTWKUNHWSA-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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Related Compounds

2-Oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 2836868
Methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 658845
(3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylic acid
CID 762603
rac-(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762153
rac-(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 44828633
rac-methyl (3R,4R)-4-phenylpyrrolidine-3-carboxylate hydrochloride
CID 121552920
rel-methyl (3R,4S)-4-(p-tolyl)pyrrolidine-3-carboxylate hydrochloride
CID 73425337
rac-methyl (3R,4S)-4-phenylpyrrolidine-3-carboxylate hydrochloride
CID 75488015
Tert-butyl (3S,4R)-4-phenylpyrrolidine-3-carboxylate
CID 121553754
cis-4-Phenylpyrrolidine-3-carboxylic acid hydrochloride
CID 124037056
rac-methyl (3R,4S)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate hydrochloride
CID 137943425
rac-methyl (3R,4R)-4-benzylpyrrolidine-3-carboxylate hydrochloride
CID 137964645

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
The IUPAC name of (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate (CID 11885541) is (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate is O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
The InChIKey is CDBDQHBPLLUGEZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)10-4-2-1-3-7(10)8-5-16-6-9(8)11(17)18/h1-4,8-9,16H,5-6H2,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate?
(3S,4R)-4-[2-(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-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 11885541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).