tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate

C13H24N2O2 — CID 162409914

IUPACtert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate
SMILESC/C=C/C1CN(C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C13H24N2O2/c1-6-7-11-10-15(9-8-14(11)5)12(16)17-13(2,3)4/h6-7,11H,8-10H2,1-5H3/b7-6+
InChIKeyPIFOXBPPSJHPAZ-VOTSOKGWSA-N
MW240.35 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate

tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate (PubChem CID 162409914) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate
PubChem CID162409914
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate
SMILESC/C=C/C1CN(C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C13H24N2O2/c1-6-7-11-10-15(9-8-14(11)5)12(16)17-13(2,3)4/h6-7,11H,8-10H2,1-5H3/b7-6+
InChIKeyPIFOXBPPSJHPAZ-VOTSOKGWSA-N
XLogP2.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate (CID 162409914) is tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate is C/C=C/C1CN(C(=O)OC(C)(C)C)CCN1C.
What is the InChIKey of tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate?
The InChIKey is PIFOXBPPSJHPAZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-6-7-11-10-15(9-8-14(11)5)12(16)17-13(2,3)4/h6-7,11H,8-10H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[(E)-prop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 162409914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).