tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate

C14H24N2O3 — CID 118895062

IUPACtert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate
SMILESCC(=O)/C=C/CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N2O3/c1-12(17)6-5-7-15-8-10-16(11-9-15)13(18)19-14(2,3)4/h5-6H,7-11H2,1-4H3/b6-5+
InChIKeyASJANZHAXBZVAN-AATRIKPKSA-N
MW268.36 g/mol
LogP1.68
Rot. Bonds3

About tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate (PubChem CID 118895062) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate
PubChem CID118895062
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate
SMILESCC(=O)/C=C/CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N2O3/c1-12(17)6-5-7-15-8-10-16(11-9-15)13(18)19-14(2,3)4/h5-6H,7-11H2,1-4H3/b6-5+
InChIKeyASJANZHAXBZVAN-AATRIKPKSA-N
XLogP1.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate (CID 118895062) is tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate is CC(=O)/C=C/CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate?
The InChIKey is ASJANZHAXBZVAN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-12(17)6-5-7-15-8-10-16(11-9-15)13(18)19-14(2,3)4/h5-6H,7-11H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-oxopent-2-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 118895062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).