tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate

C19H28FN3O2 — CID 118297219

IUPACtert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CNC(C3C=CC=CC3)=C2F)CC1
InChIInChI=1S/C19H28FN3O2/c1-19(2,3)25-18(24)22-11-9-15(10-12-22)23-13-21-16(17(23)20)14-7-5-4-6-8-14/h4-7,14-15,21H,8-13H2,1-3H3
InChIKeyXSSFLXXVDSIHHL-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate (PubChem CID 118297219) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate
PubChem CID118297219
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Nametert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CNC(C3C=CC=CC3)=C2F)CC1
InChIInChI=1S/C19H28FN3O2/c1-19(2,3)25-18(24)22-11-9-15(10-12-22)23-13-21-16(17(23)20)14-7-5-4-6-8-14/h4-7,14-15,21H,8-13H2,1-3H3
InChIKeyXSSFLXXVDSIHHL-UHFFFAOYSA-N
XLogP3.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate (CID 118297219) is tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CNC(C3C=CC=CC3)=C2F)CC1.
What is the InChIKey of tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate?
The InChIKey is XSSFLXXVDSIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-19(2,3)25-18(24)22-11-9-15(10-12-22)23-13-21-16(17(23)20)14-7-5-4-6-8-14/h4-7,14-15,21H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyclohexa-2,4-dien-1-yl-4-fluoro-1,2-dihydroimidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118297219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).