tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate

C19H28FN3O3 — CID 170688043

IUPACtert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate
SMILESCC(C)c1cc(F)c(O)c(/C=N/N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28FN3O3/c1-13(2)14-10-15(17(24)16(20)11-14)12-21-23-8-6-22(7-9-23)18(25)26-19(3,4)5/h10-13,24H,6-9H2,1-5H3/b21-12+
InChIKeyZDDANKJFAGRCRV-CIAFOILYSA-N
MW365.45 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate

tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate (PubChem CID 170688043) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate
PubChem CID170688043
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Nametert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate
SMILESCC(C)c1cc(F)c(O)c(/C=N/N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28FN3O3/c1-13(2)14-10-15(17(24)16(20)11-14)12-21-23-8-6-22(7-9-23)18(25)26-19(3,4)5/h10-13,24H,6-9H2,1-5H3/b21-12+
InChIKeyZDDANKJFAGRCRV-CIAFOILYSA-N
XLogP3.54
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate (CID 170688043) is tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate is CC(C)c1cc(F)c(O)c(/C=N/N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate?
The InChIKey is ZDDANKJFAGRCRV-CIAFOILYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-13(2)14-10-15(17(24)16(20)11-14)12-21-23-8-6-22(7-9-23)18(25)26-19(3,4)5/h10-13,24H,6-9H2,1-5H3/b21-12+.
What are the key properties of tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate?
tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]piperazine-1-carboxylate is sourced from PubChem (CID 170688043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).