(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C20H21FN2O3 — CID 70728339

IUPAC(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccccc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H21FN2O3/c1-22(2)18-6-4-3-5-15(18)19(24)23-11-16(17(12-23)20(25)26)13-7-9-14(21)10-8-13/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyPUJQHMIJIYFCHZ-DLBZAZTESA-N
MW356.40 g/mol
LogP2.83
Rot. Bonds4

About (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70728339) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70728339
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)c1ccccc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H21FN2O3/c1-22(2)18-6-4-3-5-15(18)19(24)23-11-16(17(12-23)20(25)26)13-7-9-14(21)10-8-13/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyPUJQHMIJIYFCHZ-DLBZAZTESA-N
XLogP2.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
CID 70707609
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 78086935
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70728339) is (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CN(C)c1ccccc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PUJQHMIJIYFCHZ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-22(2)18-6-4-3-5-15(18)19(24)23-11-16(17(12-23)20(25)26)13-7-9-14(21)10-8-13/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70728339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).