tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate

C20H26FN3O2 — CID 88909014

IUPACtert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate
SMILES[H]/N=C(/N=C(\C=C)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1F
InChIInChI=1S/C20H26FN3O2/c1-5-17(23-18(22)15-8-6-7-9-16(15)21)14-10-12-24(13-11-14)19(25)26-20(2,3)4/h5-9,14,22H,1,10-13H2,2-4H3/b22-18+,23-17+
InChIKeyARJMYKUOKMUWES-IQMWNNPESA-N
MW359.45 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate

tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate (PubChem CID 88909014) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate
PubChem CID88909014
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate
SMILES[H]/N=C(/N=C(\C=C)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1F
InChIInChI=1S/C20H26FN3O2/c1-5-17(23-18(22)15-8-6-7-9-16(15)21)14-10-12-24(13-11-14)19(25)26-20(2,3)4/h5-9,14,22H,1,10-13H2,2-4H3/b22-18+,23-17+
InChIKeyARJMYKUOKMUWES-IQMWNNPESA-N
XLogP4.43
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate (CID 88909014) is tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate is [H]/N=C(/N=C(\C=C)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1F.
What is the InChIKey of tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate?
The InChIKey is ARJMYKUOKMUWES-IQMWNNPESA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-5-17(23-18(22)15-8-6-7-9-16(15)21)14-10-12-24(13-11-14)19(25)26-20(2,3)4/h5-9,14,22H,1,10-13H2,2-4H3/b22-18+,23-17+.
What are the key properties of tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate?
tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[C-ethenyl-N-(2-fluorobenzenecarboximidoyl)carbonimidoyl]piperidine-1-carboxylate is sourced from PubChem (CID 88909014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).