2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C22H24F3NO5 — CID 131726975

IUPAC2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCC[C@H]1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3.C2HF3O2/c22-20(23)14-21-12-4-7-18(21)15-24-19-10-8-17(9-11-19)13-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,23);(H,6,7)/t18-;/m0./s1
InChIKeyXWDDQCDCJIEGMS-FERBBOLQSA-N
MW439.43 g/mol
LogP3.84
Rot. Bonds7

About 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 131726975) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID131726975
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCC[C@H]1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3.C2HF3O2/c22-20(23)14-21-12-4-7-18(21)15-24-19-10-8-17(9-11-19)13-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,23);(H,6,7)/t18-;/m0./s1
InChIKeyXWDDQCDCJIEGMS-FERBBOLQSA-N
XLogP3.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
CID 68998811
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548
4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752876
4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000130
2-[2-(naphthalen-2-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 154860928
hydron;4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;chloride
CID 69000123
1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
CID 67905585
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435393
2-[(2R)-2-[[benzyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554342
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 131726975) is 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCC[C@H]1COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XWDDQCDCJIEGMS-FERBBOLQSA-N. The full InChI is InChI=1S/C20H23NO3.C2HF3O2/c22-20(23)14-21-12-4-7-18(21)15-24-19-10-8-17(9-11-19)13-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,23);(H,6,7)/t18-;/m0./s1.
What are the key properties of 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 439.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131726975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).