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

C21H28FN3O4 — CID 174235465

IUPAC3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCC1c1ccc(NC2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C21H28FN3O4/c1-21(2,3)14-11-25(20(28)29)9-8-13(14)12-4-5-16(15(22)10-12)23-17-6-7-18(26)24-19(17)27/h4-5,10,13-14,17,23H,6-9,11H2,1-3H3,(H,28,29)(H,24,26,27)
InChIKeyQKBYSZQUCBAODR-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.17
Rot. Bonds3

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

3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid (PubChem CID 174235465) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid
PubChem CID174235465
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCC1c1ccc(NC2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C21H28FN3O4/c1-21(2,3)14-11-25(20(28)29)9-8-13(14)12-4-5-16(15(22)10-12)23-17-6-7-18(26)24-19(17)27/h4-5,10,13-14,17,23H,6-9,11H2,1-3H3,(H,28,29)(H,24,26,27)
InChIKeyQKBYSZQUCBAODR-UHFFFAOYSA-N
XLogP3.17
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]acetate
CID 156516068
3-[2-fluoro-4-(1-methylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 166116987
3-(2-fluoro-4-piperidin-4-ylanilino)piperidine-2,6-dione
CID 156505691
3-(4-bromo-2-fluoroanilino)piperidine-2,6-dione
CID 172609781
3-(2,5-difluoroanilino)piperidine-2,6-dione
CID 170749830
tert-butyl (3R,4R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
CID 166168460
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid
CID 174235565
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
3-[4-[1-[[4-[(2R)-2-aminopropoxy]cyclohexyl]methyl]piperidin-4-yl]-2-fluoroanilino]piperidine-2,6-dione
CID 170954027
3-(4-ethyl-2,5-difluoroanilino)piperidine-2,6-dione
CID 176683649

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid (CID 174235465) is 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCC1c1ccc(NC2CCC(=O)NC2=O)c(F)c1.
What is the InChIKey of 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid?
The InChIKey is QKBYSZQUCBAODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-21(2,3)14-11-25(20(28)29)9-8-13(14)12-4-5-16(15(22)10-12)23-17-6-7-18(26)24-19(17)27/h4-5,10,13-14,17,23H,6-9,11H2,1-3H3,(H,28,29)(H,24,26,27).
What are the key properties of 3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid?
3-tert-butyl-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidine-1-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 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)amino]-3-fluorophenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174235465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).