(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C19H24FN3O4 — CID 119914016

IUPAC(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN3CCC[C@@H]3C(=O)O)CC2)c(F)c1
InChIInChI=1S/C19H24FN3O4/c1-13(24)14-4-5-16(15(20)11-14)21-7-9-22(10-8-21)18(25)12-23-6-2-3-17(23)19(26)27/h4-5,11,17H,2-3,6-10,12H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyQVEDJEABAQBCTG-QGZVFWFLSA-N
MW377.42 g/mol
LogP1.23
Rot. Bonds5

About (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119914016) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119914016
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)CN3CCC[C@@H]3C(=O)O)CC2)c(F)c1
InChIInChI=1S/C19H24FN3O4/c1-13(24)14-4-5-16(15(20)11-14)21-7-9-22(10-8-21)18(25)12-23-6-2-3-17(23)19(26)27/h4-5,11,17H,2-3,6-10,12H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyQVEDJEABAQBCTG-QGZVFWFLSA-N
XLogP1.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 55465431
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740858
1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 43058845
1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 55607675
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119836964
1-[4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone;dihydrochloride
CID 119836968
4-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388584
1-[3-fluoro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanone
CID 114237147
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119914016) is (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is CC(=O)c1ccc(N2CCN(C(=O)CN3CCC[C@@H]3C(=O)O)CC2)c(F)c1.
What is the InChIKey of (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QVEDJEABAQBCTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-13(24)14-4-5-16(15(20)11-14)21-7-9-22(10-8-21)18(25)12-23-6-2-3-17(23)19(26)27/h4-5,11,17H,2-3,6-10,12H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119914016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).