tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate

C11H20N2O2 — CID 121377927

IUPACtert-butyl (3S)-3-ethenylpiperazine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H20N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h5,9,12H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyJTUYSASUQSJDNM-VIFPVBQESA-N
MW212.29 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate

tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate (PubChem CID 121377927) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethenylpiperazine-1-carboxylate
PubChem CID121377927
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (3S)-3-ethenylpiperazine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H20N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h5,9,12H,1,6-8H2,2-4H3/t9-/m0/s1
InChIKeyJTUYSASUQSJDNM-VIFPVBQESA-N
XLogP1.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
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 (3S)-3-ethenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate (CID 121377927) is tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate is C=C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate?
The InChIKey is JTUYSASUQSJDNM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h5,9,12H,1,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate?
tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethenylpiperazine-1-carboxylate is sourced from PubChem (CID 121377927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).