tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate

C19H25F2NO3 — CID 171093186

IUPACtert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate
SMILESC=C/C(=C\c1oc(C2CN(C(=O)OC(C)(C)C)C2)cc1C)C(C)(F)F
InChIInChI=1S/C19H25F2NO3/c1-7-14(19(6,20)21)9-15-12(2)8-16(24-15)13-10-22(11-13)17(23)25-18(3,4)5/h7-9,13H,1,10-11H2,2-6H3/b14-9+
InChIKeyXXSDIDJCSQNEED-NTEUORMPSA-N
MW353.41 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate (PubChem CID 171093186) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate
PubChem CID171093186
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate
SMILESC=C/C(=C\c1oc(C2CN(C(=O)OC(C)(C)C)C2)cc1C)C(C)(F)F
InChIInChI=1S/C19H25F2NO3/c1-7-14(19(6,20)21)9-15-12(2)8-16(24-15)13-10-22(11-13)17(23)25-18(3,4)5/h7-9,13H,1,10-11H2,2-6H3/b14-9+
InChIKeyXXSDIDJCSQNEED-NTEUORMPSA-N
XLogP5.15
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate (CID 171093186) is tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate is C=C/C(=C\c1oc(C2CN(C(=O)OC(C)(C)C)C2)cc1C)C(C)(F)F.
What is the InChIKey of tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate?
The InChIKey is XXSDIDJCSQNEED-NTEUORMPSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-7-14(19(6,20)21)9-15-12(2)8-16(24-15)13-10-22(11-13)17(23)25-18(3,4)5/h7-9,13H,1,10-11H2,2-6H3/b14-9+.
What are the key properties of tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171093186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).