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

C15H25N3O4 — CID 83290488

IUPACtert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCNC(=O)C2=O)CC1
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)17-7-4-11(5-8-17)10-18-9-6-16-12(19)13(18)20/h11H,4-10H2,1-3H3,(H,16,19)
InChIKeyKOSJGDCILUUSDU-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.59
Rot. Bonds2

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

tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 83290488) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID83290488
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCNC(=O)C2=O)CC1
InChIInChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)17-7-4-11(5-8-17)10-18-9-6-16-12(19)13(18)20/h11H,4-10H2,1-3H3,(H,16,19)
InChIKeyKOSJGDCILUUSDU-UHFFFAOYSA-N
XLogP0.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 168675080
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
CID 10335583
tert-butyl 4-[4-(2-oxoimidazolidin-1-yl)pent-3-enyl]piperidine-1-carboxylate
CID 86747527
tert-butyl 4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 124907891
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[(2-oxo-3-phenyl-1,3-diazinan-1-yl)methyl]piperidine-1-carboxylate
CID 174334692
tert-butyl 4-[2-(5-methyl-2-oxoimidazolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 67714075
tert-butyl 4-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 68860787
tert-butyl 4-[2-[ethyl(piperidin-4-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 59780681
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate (CID 83290488) is tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCNC(=O)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is KOSJGDCILUUSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-15(2,3)22-14(21)17-7-4-11(5-8-17)10-18-9-6-16-12(19)13(18)20/h11H,4-10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 83290488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).