tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate

C16H23N3O4 — CID 71813991

IUPACtert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(C#N)C(=O)C2=O)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-7-5-12(6-8-18)19-9-4-11(10-17)13(20)14(19)21/h11-12H,4-9H2,1-3H3
InChIKeyJYCQABSGPRTULV-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.33
Rot. Bonds1

About tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 71813991) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate
PubChem CID71813991
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(C#N)C(=O)C2=O)CC1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-7-5-12(6-8-18)19-9-4-11(10-17)13(20)14(19)21/h11-12H,4-9H2,1-3H3
InChIKeyJYCQABSGPRTULV-UHFFFAOYSA-N
XLogP1.33
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl 4-(2-methyl-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
CID 151172826
tert-butyl 4-[6-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]piperidine-1-carboxylate
CID 117274618
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
tert-butyl 4-(7-oxo-5H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate
CID 66853102
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020
tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate (CID 71813991) is tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(C#N)C(=O)C2=O)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate?
The InChIKey is JYCQABSGPRTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-7-5-12(6-8-18)19-9-4-11(10-17)13(20)14(19)21/h11-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71813991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).