tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate

C16H20FN3O2 — CID 59854802

IUPACtert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-11-12(18-4)5-6-13(14)17/h5-6,11H,7-10H2,1-3H3
InChIKeyNIEVJEIKMJMZII-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate (PubChem CID 59854802) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate
PubChem CID59854802
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-11-12(18-4)5-6-13(14)17/h5-6,11H,7-10H2,1-3H3
InChIKeyNIEVJEIKMJMZII-UHFFFAOYSA-N
XLogP3.43
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate (CID 59854802) is tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate is [C-]#[N+]c1ccc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate?
The InChIKey is NIEVJEIKMJMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-11-12(18-4)5-6-13(14)17/h5-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-5-isocyanophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59854802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).