tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate

C20H33FN2O3 — CID 176700238

IUPACtert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate
SMILESC=C(F)/C=C(/OCCN1CCN(C(=O)OC(C)(C)C)CC1)C(=C)C(C)C
InChIInChI=1S/C20H33FN2O3/c1-15(2)17(4)18(14-16(3)21)25-13-12-22-8-10-23(11-9-22)19(24)26-20(5,6)7/h14-15H,3-4,8-13H2,1-2,5-7H3/b18-14+
InChIKeyVRNDXYRDYPYHKZ-NBVRZTHBSA-N
MW368.49 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 176700238) has the molecular formula C20H33FN2O3 and a molecular weight of 368.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID176700238
Molecular FormulaC20H33FN2O3
Molecular Weight368.49 g/mol
Exact Mass368.25
IUPAC Nametert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate
SMILESC=C(F)/C=C(/OCCN1CCN(C(=O)OC(C)(C)C)CC1)C(=C)C(C)C
InChIInChI=1S/C20H33FN2O3/c1-15(2)17(4)18(14-16(3)21)25-13-12-22-8-10-23(11-9-22)19(24)26-20(5,6)7/h14-15H,3-4,8-13H2,1-2,5-7H3/b18-14+
InChIKeyVRNDXYRDYPYHKZ-NBVRZTHBSA-N
XLogP4.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate (CID 176700238) is tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate is C=C(F)/C=C(/OCCN1CCN(C(=O)OC(C)(C)C)CC1)C(=C)C(C)C.
What is the InChIKey of tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is VRNDXYRDYPYHKZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H33FN2O3/c1-15(2)17(4)18(14-16(3)21)25-13-12-22-8-10-23(11-9-22)19(24)26-20(5,6)7/h14-15H,3-4,8-13H2,1-2,5-7H3/b18-14+.
What are the key properties of tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 368.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 176700238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).