2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C20H20F3NO3 — CID 67085903

IUPAC2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@]1(c2ccc(OCc3ccccc3)cc2)C[C@H](C(F)(F)F)CN1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)16-10-19(24-12-16,11-18(25)26)15-6-8-17(9-7-15)27-13-14-4-2-1-3-5-14/h1-9,16,24H,10-13H2,(H,25,26)/t16-,19-/m0/s1
InChIKeyHRIUZHRNBSPSBH-LPHOPBHVSA-N
MW379.38 g/mol
LogP4.11
Rot. Bonds6

About 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 67085903) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID67085903
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@]1(c2ccc(OCc3ccccc3)cc2)C[C@H](C(F)(F)F)CN1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)16-10-19(24-12-16,11-18(25)26)15-6-8-17(9-7-15)27-13-14-4-2-1-3-5-14/h1-9,16,24H,10-13H2,(H,25,26)/t16-,19-/m0/s1
InChIKeyHRIUZHRNBSPSBH-LPHOPBHVSA-N
XLogP4.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
CID 24831278
(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
4-phenylmethoxybenzoic acid
CID 68896574
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384
2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 67085968
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
2-[1-hydroxy-2-(4-phenylmethoxyphenyl)cyclohexyl]acetic acid
CID 91366946
(3S,5S)-5-methyl-3-(4-phenylmethoxyphenyl)pyrrolidin-3-ol
CID 129362083
4-phenylmethoxybenzoyl fluoride
CID 154719359
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 67085903) is 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is O=C(O)C[C@]1(c2ccc(OCc3ccccc3)cc2)C[C@H](C(F)(F)F)CN1.
What is the InChIKey of 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is HRIUZHRNBSPSBH-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H20F3NO3/c21-20(22,23)16-10-19(24-12-16,11-18(25)26)15-6-8-17(9-7-15)27-13-14-4-2-1-3-5-14/h1-9,16,24H,10-13H2,(H,25,26)/t16-,19-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 379.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).