tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate

C21H28FN3O4 — CID 46344020

IUPACtert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C21H28FN3O4/c1-21(2,3)29-20(28)23-10-8-17(9-11-23)25-13-12-24(18(26)19(25)27)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3
InChIKeyRDTQGAJSNGCWPM-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 46344020) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
PubChem CID46344020
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Nametert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C21H28FN3O4/c1-21(2,3)29-20(28)23-10-8-17(9-11-23)25-13-12-24(18(26)19(25)27)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3
InChIKeyRDTQGAJSNGCWPM-UHFFFAOYSA-N
XLogP2.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53029113
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029
tert-butyl 4-[(4-fluorophenyl)methyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 170439481
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate (CID 46344020) is tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is RDTQGAJSNGCWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-21(2,3)29-20(28)23-10-8-17(9-11-23)25-13-12-24(18(26)19(25)27)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46344020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).