tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate

C14H19N3O3 — CID 131696376

IUPACtert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1c1ccccn1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)17-9-8-16-12(18)11(17)10-6-4-5-7-15-10/h4-7,11H,8-9H2,1-3H3,(H,16,18)
InChIKeyXZKKMRSRPQUMHJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate

tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 131696376) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID131696376
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nametert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1c1ccccn1
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)17-9-8-16-12(18)11(17)10-6-4-5-7-15-10/h4-7,11H,8-9H2,1-3H3,(H,16,18)
InChIKeyXZKKMRSRPQUMHJ-UHFFFAOYSA-N
XLogP1.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-oxo-2-phenylsulfanylpiperazine-1-carboxylate
CID 12638303
4-methyl-3-pyridin-2-ylpiperazin-2-one
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tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 2-methylpiperazine-1-carboxylate;pyridine-2-carboxylic acid
CID 174852709
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
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2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]acetic acid
CID 2756051
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
tert-butyl 3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carboxylate
CID 3161315
tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
CID 118950480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate (CID 131696376) is tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)C1c1ccccn1.
What is the InChIKey of tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is XZKKMRSRPQUMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)17-9-8-16-12(18)11(17)10-6-4-5-7-15-10/h4-7,11H,8-9H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate?
tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 131696376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).