tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate

C14H19N3O3 — CID 91664417

IUPACtert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccnc2)C(=O)C1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)16-7-8-17(12(18)10-16)11-5-4-6-15-9-11/h4-6,9H,7-8,10H2,1-3H3
InChIKeyNQNBJFUNTLYOCJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate

tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate (PubChem CID 91664417) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate
PubChem CID91664417
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nametert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccnc2)C(=O)C1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)16-7-8-17(12(18)10-16)11-5-4-6-15-9-11/h4-6,9H,7-8,10H2,1-3H3
InChIKeyNQNBJFUNTLYOCJ-UHFFFAOYSA-N
XLogP1.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate (CID 91664417) is tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccnc2)C(=O)C1.
What is the InChIKey of tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate?
The InChIKey is NQNBJFUNTLYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)16-7-8-17(12(18)10-16)11-5-4-6-15-9-11/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate?
tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-pyridin-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 91664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).