(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C20H18F3NO4 — CID 120951516

IUPAC(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)COc2ccccc2-c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)16-11-24(10-15(16)19(26)27)18(25)12-28-17-9-5-4-8-14(17)13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,26,27)/t15-,16-/m1/s1
InChIKeyOTWAQAAEQZCUDP-HZPDHXFCSA-N
MW393.36 g/mol
LogP3.45
Rot. Bonds5

About (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951516) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951516
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)COc2ccccc2-c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)16-11-24(10-15(16)19(26)27)18(25)12-28-17-9-5-4-8-14(17)13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,26,27)/t15-,16-/m1/s1
InChIKeyOTWAQAAEQZCUDP-HZPDHXFCSA-N
XLogP3.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951279
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
2-(2-phenylphenoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46423310
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
(3S,4S)-1-[4-(4-fluorophenoxy)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951748
(3S,4S)-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950114

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951516) is (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)COc2ccccc2-c2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OTWAQAAEQZCUDP-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H18F3NO4/c21-20(22,23)16-11-24(10-15(16)19(26)27)18(25)12-28-17-9-5-4-8-14(17)13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,26,27)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 393.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).