(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid

C20H20FNO4 — CID 70706253

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO4/c21-16-7-5-15(6-8-16)17-10-22(11-18(17)20(25)26)19(24)9-13-1-3-14(12-23)4-2-13/h1-8,17-18,23H,9-12H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyMIQBGNWDROWYRQ-ZWKOTPCHSA-N
MW357.38 g/mol
LogP2.19
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70706253) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70706253
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO4/c21-16-7-5-15(6-8-16)17-10-22(11-18(17)20(25)26)19(24)9-13-1-3-14(12-23)4-2-13/h1-8,17-18,23H,9-12H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyMIQBGNWDROWYRQ-ZWKOTPCHSA-N
XLogP2.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
CID 70707609
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]ethanone
CID 110369198
(3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70766935

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid (CID 70706253) is (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MIQBGNWDROWYRQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-16-7-5-15(6-8-16)17-10-22(11-18(17)20(25)26)19(24)9-13-1-3-14(12-23)4-2-13/h1-8,17-18,23H,9-12H2,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70706253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).