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

C20H21FN2O3 — CID 70707609

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C20H21FN2O3/c1-22(16-5-3-2-4-6-16)13-19(24)23-11-17(18(12-23)20(25)26)14-7-9-15(21)10-8-14/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyHRFGIHJJGSONAZ-ZWKOTPCHSA-N
MW356.40 g/mol
LogP2.59
Rot. Bonds5

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

(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70707609) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70707609
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C20H21FN2O3/c1-22(16-5-3-2-4-6-16)13-19(24)23-11-17(18(12-23)20(25)26)14-7-9-15(21)10-8-14/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyHRFGIHJJGSONAZ-ZWKOTPCHSA-N
XLogP2.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728339
(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 70706253
(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757310
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
1-[2-(4-fluoro-N-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657443
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70766935
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-(N-methylanilino)ethanone
CID 133133321

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid (CID 70707609) is (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid is CN(CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HRFGIHJJGSONAZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-22(16-5-3-2-4-6-16)13-19(24)23-11-17(18(12-23)20(25)26)14-7-9-15(21)10-8-14/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70707609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).