tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate

C23H38FNO3 — CID 89022359

IUPACtert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate
SMILESCCC1CC(OCCC/C(C)=C/C=C\C=C\F)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H38FNO3/c1-7-20-17-21(16-19(3)25(20)22(26)28-23(4,5)6)27-15-11-13-18(2)12-9-8-10-14-24/h8-10,12,14,19-21H,7,11,13,15-17H2,1-6H3/b9-8-,14-10+,18-12+
InChIKeyWMSYRRXVKIAXQB-VUAWGKDFSA-N
MW395.56 g/mol
LogP6.34
Rot. Bonds8

About tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate

tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate (PubChem CID 89022359) has the molecular formula C23H38FNO3 and a molecular weight of 395.56 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate
PubChem CID89022359
Molecular FormulaC23H38FNO3
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC Nametert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate
SMILESCCC1CC(OCCC/C(C)=C/C=C\C=C\F)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H38FNO3/c1-7-20-17-21(16-19(3)25(20)22(26)28-23(4,5)6)27-15-11-13-18(2)12-9-8-10-14-24/h8-10,12,14,19-21H,7,11,13,15-17H2,1-6H3/b9-8-,14-10+,18-12+
InChIKeyWMSYRRXVKIAXQB-VUAWGKDFSA-N
XLogP6.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.56
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate (CID 89022359) is tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate is CCC1CC(OCCC/C(C)=C/C=C\C=C\F)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate?
The InChIKey is WMSYRRXVKIAXQB-VUAWGKDFSA-N. The full InChI is InChI=1S/C23H38FNO3/c1-7-20-17-21(16-19(3)25(20)22(26)28-23(4,5)6)27-15-11-13-18(2)12-9-8-10-14-24/h8-10,12,14,19-21H,7,11,13,15-17H2,1-6H3/b9-8-,14-10+,18-12+.
What are the key properties of tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate?
tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate has a molecular weight of 395.56 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-[(4E,6Z,8E)-9-fluoro-4-methylnona-4,6,8-trienoxy]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 89022359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).