tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate

C13H23N3O2 — CID 57420353

IUPACtert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C13H23N3O2/c1-12(2,3)18-11(17)15-6-8-16(9-7-15)13(4,5)10-14/h6-9H2,1-5H3
InChIKeyAJMANAVUYHGZCV-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.84
Rot. Bonds1

About tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate

tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate (PubChem CID 57420353) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate
PubChem CID57420353
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C13H23N3O2/c1-12(2,3)18-11(17)15-6-8-16(9-7-15)13(4,5)10-14/h6-9H2,1-5H3
InChIKeyAJMANAVUYHGZCV-UHFFFAOYSA-N
XLogP1.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate (CID 57420353) is tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C)(C)C#N)CC1.
What is the InChIKey of tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate?
The InChIKey is AJMANAVUYHGZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2,3)18-11(17)15-6-8-16(9-7-15)13(4,5)10-14/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyanopropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 57420353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).