tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate

C12H16N2O4 — CID 176644891

IUPACtert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate
SMILESC[C@H]1C(C#N)C(=O)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16N2O4/c1-7-8(5-13)10(16)9(15)6-14(7)11(17)18-12(2,3)4/h7-8H,6H2,1-4H3/t7-,8?/m0/s1
InChIKeyIYECQGARDTZQTK-JAMMHHFISA-N
MW252.27 g/mol
LogP0.90
Rot. Bonds

About tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate

tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate (PubChem CID 176644891) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate
PubChem CID176644891
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nametert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate
SMILESC[C@H]1C(C#N)C(=O)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16N2O4/c1-7-8(5-13)10(16)9(15)6-14(7)11(17)18-12(2,3)4/h7-8H,6H2,1-4H3/t7-,8?/m0/s1
InChIKeyIYECQGARDTZQTK-JAMMHHFISA-N
XLogP0.90
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 176798374
tert-butyl (2S)-3-cyano-5-ethenyl-2-methyl-4-(oxomethylidene)piperidine-1-carboxylate
CID 178053764
methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 83846711
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
tert-butyl (3aR,4R,7aS)-4-cyano-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 130889436
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate (CID 176644891) is tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate is C[C@H]1C(C#N)C(=O)C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate?
The InChIKey is IYECQGARDTZQTK-JAMMHHFISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-8(5-13)10(16)9(15)6-14(7)11(17)18-12(2,3)4/h7-8H,6H2,1-4H3/t7-,8?/m0/s1.
What are the key properties of tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate?
tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 176644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).