tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate

C19H26FN3O4 — CID 20785667

IUPACtert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
SMILES[C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OCCOC
InChIInChI=1S/C19H26FN3O4/c1-19(2,3)27-18(24)23-8-6-22(7-9-23)16-13-17(26-11-10-25-5)15(21-4)12-14(16)20/h12-13H,6-11H2,1-3,5H3
InChIKeyOJLVYNAAOMYNPD-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 20785667) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
PubChem CID20785667
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Nametert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
SMILES[C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OCCOC
InChIInChI=1S/C19H26FN3O4/c1-19(2,3)27-18(24)23-8-6-22(7-9-23)16-13-17(26-11-10-25-5)15(21-4)12-14(16)20/h12-13H,6-11H2,1-3,5H3
InChIKeyOJLVYNAAOMYNPD-UHFFFAOYSA-N
XLogP3.46
TPSA55.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate (CID 20785667) is tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate is [C-]#[N+]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OCCOC.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is OJLVYNAAOMYNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-19(2,3)27-18(24)23-8-6-22(7-9-23)16-13-17(26-11-10-25-5)15(21-4)12-14(16)20/h12-13H,6-11H2,1-3,5H3.
What are the key properties of tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-isocyano-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 20785667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).