tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate

C20H27N3O4 — CID 176912990

IUPACtert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C3NCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-10-8-14(9-11-23)13-4-6-15(7-5-13)17-18(25)22-16(24)12-21-17/h4-7,14,17,21H,8-12H2,1-3H3,(H,22,24,25)
InChIKeyJKHNAWUAPYHTBS-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate (PubChem CID 176912990) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate
PubChem CID176912990
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C3NCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-10-8-14(9-11-23)13-4-6-15(7-5-13)17-18(25)22-16(24)12-21-17/h4-7,14,17,21H,8-12H2,1-3H3,(H,22,24,25)
InChIKeyJKHNAWUAPYHTBS-UHFFFAOYSA-N
XLogP2.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-1-yl]piperidine-1-carboxylate
CID 177362869
tert-butyl 4-[4-[(3R)-3-fluoro-2,6-dioxopiperidin-3-yl]phenyl]piperidine-1-carboxylate
CID 170737574
tert-butyl 4-[4-(3-fluoro-2,6-dioxopiperidin-3-yl)phenyl]piperidine-1-carboxylate
CID 170737619
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
tert-butyl 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172591640
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate (CID 176912990) is tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C3NCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is JKHNAWUAPYHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-10-8-14(9-11-23)13-4-6-15(7-5-13)17-18(25)22-16(24)12-21-17/h4-7,14,17,21H,8-12H2,1-3H3,(H,22,24,25).
What are the key properties of tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,5-dioxopiperazin-2-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 176912990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).