(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C20H20FNO5 — CID 70788179

IUPAC(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C20H20FNO5/c1-26-18-8-3-2-7-15(18)16-10-22(11-17(16)20(24)25)19(23)12-27-14-6-4-5-13(21)9-14/h2-9,16-17H,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyQIZGENRNXKBMNI-DLBZAZTESA-N
MW373.38 g/mol
LogP2.54
Rot. Bonds6

About (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70788179) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70788179
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C20H20FNO5/c1-26-18-8-3-2-7-15(18)16-10-22(11-17(16)20(24)25)19(23)12-27-14-6-4-5-13(21)9-14/h2-9,16-17H,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyQIZGENRNXKBMNI-DLBZAZTESA-N
XLogP2.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70769598
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70738059
2-(3-fluorophenoxy)-1-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 154837948
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782204
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
1-[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 110121542

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70788179) is (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QIZGENRNXKBMNI-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20FNO5/c1-26-18-8-3-2-7-15(18)16-10-22(11-17(16)20(24)25)19(23)12-27-14-6-4-5-13(21)9-14/h2-9,16-17H,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70788179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).