tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate

C12H23N3O3 — CID 46785872

IUPACtert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)9-10(16)13-4/h5-9H2,1-4H3,(H,13,16)
InChIKeySKWKZGHYQAZMGG-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.29
Rot. Bonds2

About tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 46785872) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID46785872
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)9-10(16)13-4/h5-9H2,1-4H3,(H,13,16)
InChIKeySKWKZGHYQAZMGG-UHFFFAOYSA-N
XLogP0.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 46785872) is tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate is CNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is SKWKZGHYQAZMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-5-14(6-8-15)9-10(16)13-4/h5-9H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 46785872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).