3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid

C20H26FN3O4 — CID 174235565

IUPAC3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCN1c1ccc(C2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C20H26FN3O4/c1-20(2,3)16-11-23(19(27)28)8-9-24(16)12-4-5-13(15(21)10-12)14-6-7-17(25)22-18(14)26/h4-5,10,14,16H,6-9,11H2,1-3H3,(H,27,28)(H,22,25,26)
InChIKeyZYNROSVEWWMAFU-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.56
Rot. Bonds2

About 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid

3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid (PubChem CID 174235565) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid
PubChem CID174235565
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCN1c1ccc(C2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C20H26FN3O4/c1-20(2,3)16-11-23(19(27)28)8-9-24(16)12-4-5-13(15(21)10-12)14-6-7-17(25)22-18(14)26/h4-5,10,14,16H,6-9,11H2,1-3H3,(H,27,28)(H,22,25,26)
InChIKeyZYNROSVEWWMAFU-UHFFFAOYSA-N
XLogP2.56
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(2-fluoro-4-methylphenyl)piperidine-2,6-dione
CID 176684006
2-[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde
CID 168874545
3-[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione
CID 170953722
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
CID 174212084
3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid
CID 174235465
2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,5-difluorophenyl]piperidin-1-yl]acetic acid
CID 166472394
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
(3S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]-3-methylpiperazine-1-carboxylic acid
CID 170321009
3-(5-tert-butyl-4-fluoro-2-methylphenyl)piperidine-2,6-dione
CID 170052283
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperidine-2,6-dione
CID 168874469

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid (CID 174235565) is 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCN1c1ccc(C2CCC(=O)NC2=O)c(F)c1.
What is the InChIKey of 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid?
The InChIKey is ZYNROSVEWWMAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-20(2,3)16-11-23(19(27)28)8-9-24(16)12-4-5-13(15(21)10-12)14-6-7-17(25)22-18(14)26/h4-5,10,14,16H,6-9,11H2,1-3H3,(H,27,28)(H,22,25,26).
What are the key properties of 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid?
3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid has a molecular weight of 391.44 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174235565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).