tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate

C16H25FN2O2 — CID 166965590

IUPACtert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C(F)\C=C/C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C16H25FN2O2/c1-6-7-13(17)10-12(2)14-11-19(9-8-18-14)15(20)21-16(3,4)5/h6-7,10,14,18H,2,8-9,11H2,1,3-5H3/b7-6-,13-10+/t14-/m0/s1
InChIKeyFOOQWPHLTPQZCQ-PCLDICEESA-N
MW296.39 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate

tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate (PubChem CID 166965590) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
PubChem CID166965590
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Nametert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
SMILESC=C(/C=C(F)\C=C/C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C16H25FN2O2/c1-6-7-13(17)10-12(2)14-11-19(9-8-18-14)15(20)21-16(3,4)5/h6-7,10,14,18H,2,8-9,11H2,1,3-5H3/b7-6-,13-10+/t14-/m0/s1
InChIKeyFOOQWPHLTPQZCQ-PCLDICEESA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate (CID 166965590) is tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate is C=C(/C=C(F)\C=C/C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate?
The InChIKey is FOOQWPHLTPQZCQ-PCLDICEESA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-6-7-13(17)10-12(2)14-11-19(9-8-18-14)15(20)21-16(3,4)5/h6-7,10,14,18H,2,8-9,11H2,1,3-5H3/b7-6-,13-10+/t14-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate?
tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3E,5Z)-4-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166965590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).