tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate

C16H23N3O4 — CID 56785237

IUPACtert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C16H23N3O4/c1-11-10-18(15(22)23-16(2,3)4)7-8-19(11)14(21)12-5-6-13(20)17-9-12/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,20)
InChIKeyONSFIKCGYBTXQF-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate

tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 56785237) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate
PubChem CID56785237
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C16H23N3O4/c1-11-10-18(15(22)23-16(2,3)4)7-8-19(11)14(21)12-5-6-13(20)17-9-12/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,20)
InChIKeyONSFIKCGYBTXQF-UHFFFAOYSA-N
XLogP1.46
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate (CID 56785237) is tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is ONSFIKCGYBTXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-10-18(15(22)23-16(2,3)4)7-8-19(11)14(21)12-5-6-13(20)17-9-12/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 56785237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).