tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate

C15H19N3O4 — CID 67382864

IUPACtert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)c2ncccn2)C1
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-8-5-11(19)10(9-18)12(20)13-16-6-4-7-17-13/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyUYNBVYHYMDWREU-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.49
Rot. Bonds2

About tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate

tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate (PubChem CID 67382864) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
PubChem CID67382864
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C(=O)c2ncccn2)C1
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-8-5-11(19)10(9-18)12(20)13-16-6-4-7-17-13/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyUYNBVYHYMDWREU-UHFFFAOYSA-N
XLogP1.49
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate (CID 67382864) is tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)c2ncccn2)C1.
What is the InChIKey of tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate?
The InChIKey is UYNBVYHYMDWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-8-5-11(19)10(9-18)12(20)13-16-6-4-7-17-13/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 67382864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).