tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate

C21H28N4O5 — CID 177301521

IUPACtert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2NC2CCC(=O)NC2=O)CC1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(29)25-12-10-24(11-13-25)19(28)14-6-4-5-7-15(14)22-16-8-9-17(26)23-18(16)27/h4-7,16,22H,8-13H2,1-3H3,(H,23,26,27)
InChIKeyZBRACQMCPVUBJB-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.60
Rot. Bonds3

About tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 177301521) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID177301521
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nametert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2NC2CCC(=O)NC2=O)CC1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(29)25-12-10-24(11-13-25)19(28)14-6-4-5-7-15(14)22-16-8-9-17(26)23-18(16)27/h4-7,16,22H,8-13H2,1-3H3,(H,23,26,27)
InChIKeyZBRACQMCPVUBJB-UHFFFAOYSA-N
XLogP1.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300622
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
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-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 55698240
tert-butyl 4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]piperidine-1-carboxylate
CID 174216398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate (CID 177301521) is tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2NC2CCC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is ZBRACQMCPVUBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2,3)30-20(29)25-12-10-24(11-13-25)19(28)14-6-4-5-7-15(14)22-16-8-9-17(26)23-18(16)27/h4-7,16,22H,8-13H2,1-3H3,(H,23,26,27).
What are the key properties of tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 177301521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).