tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate

C13H22N2O4 — CID 114518397

IUPACtert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)/C=C/N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)15-9-7-14(8-10-15)6-5-11(16)18-4/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyFIJBKGKZUDYGOM-AATRIKPKSA-N
MW270.33 g/mol
LogP1.23
Rot. Bonds2

About tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 114518397) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID114518397
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)/C=C/N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)15-9-7-14(8-10-15)6-5-11(16)18-4/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyFIJBKGKZUDYGOM-AATRIKPKSA-N
XLogP1.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate
CID 177230547
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl 4-formyloxypiperazine-1-carboxylate
CID 22380553
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-tert-butylpiperazine-1-carboxylate;methane
CID 161367043
tert-butyl 4-[(Z)-1-aminoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
CID 123541126
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 114518397) is tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate is COC(=O)/C=C/N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is FIJBKGKZUDYGOM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)19-12(17)15-9-7-14(8-10-15)6-5-11(16)18-4/h5-6H,7-10H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 114518397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).