methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate

C14H16F3NO5 — CID 10544747

IUPACmethyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccccc2)C[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15NO3.C2HF3O2/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10-11,13H,7-8H2,1H3;(H,6,7)/t10-,11+;/m0./s1
InChIKeyGCJQIHXTPXGKFS-VZXYPILPSA-N
MW335.28 g/mol
LogP-0.76
Rot. Bonds3

About methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate

methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 10544747) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID10544747
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Namemethyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccccc2)C[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15NO3.C2HF3O2/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10-11,13H,7-8H2,1H3;(H,6,7)/t10-,11+;/m0./s1
InChIKeyGCJQIHXTPXGKFS-VZXYPILPSA-N
XLogP-0.76
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195551
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
CID 144537760
(2S,4S)-N-tert-butyl-4-phenoxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 22862000
methyl (2S,4R)-4-(2-chloro-6-methoxyquinolin-3-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195447
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
anisole;2,2,2-trifluoroacetic acid
CID 66633105
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
(3-methylcyclobutyl)oxybenzene
CID 126670705
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate (CID 10544747) is methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)[C@H]1C[C@H](Oc2ccccc2)C[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is GCJQIHXTPXGKFS-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15NO3.C2HF3O2/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10-11,13H,7-8H2,1H3;(H,6,7)/t10-,11+;/m0./s1.
What are the key properties of methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate?
methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 335.28 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-phenoxypyrrolidin-1-ium-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10544747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).