tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate

C15H20N4O4 — CID 121209940

IUPACtert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C#N)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C15H20N4O4/c1-15(2,3)23-14(22)18-6-4-11(5-7-18)19-9-10(8-16)12(20)17-13(19)21/h9,11H,4-7H2,1-3H3,(H,17,20,21)
InChIKeyAHWIODMSIDAMOM-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.98
Rot. Bonds1

About tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate (PubChem CID 121209940) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
PubChem CID121209940
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C#N)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C15H20N4O4/c1-15(2,3)23-14(22)18-6-4-11(5-7-18)19-9-10(8-16)12(20)17-13(19)21/h9,11H,4-7H2,1-3H3,(H,17,20,21)
InChIKeyAHWIODMSIDAMOM-UHFFFAOYSA-N
XLogP0.98
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209941
1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 2779160
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640
tert-butyl 4-(5-naphthalen-2-yl-2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate
CID 18321429
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)
CID 161161216
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
4-(5-cyano-2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylic acid
CID 68565145
tert-butyl 4-(3-hydroxy-4,5,6,7-tetrahydroindol-1-yl)piperidine-1-carboxylate
CID 169288511
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate (CID 121209940) is tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C#N)c(=O)[nH]c2=O)CC1.
What is the InChIKey of tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate?
The InChIKey is AHWIODMSIDAMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-15(2,3)23-14(22)18-6-4-11(5-7-18)19-9-10(8-16)12(20)17-13(19)21/h9,11H,4-7H2,1-3H3,(H,17,20,21).
What are the key properties of tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 121209940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).