tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate

C21H25FN2O5 — CID 68799136

IUPACtert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C/C(=C(\F)CN2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C21H25FN2O5/c1-13-9-23(20(27)29-21(2,3)4)10-14(12-28-13)17(22)11-24-18(25)15-7-5-6-8-16(15)19(24)26/h5-8,13H,9-12H2,1-4H3/b17-14+/t13-/m0/s1
InChIKeyNEADIERLGPGRME-CQQXOOPHSA-N
MW404.44 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate

tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate (PubChem CID 68799136) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate
PubChem CID68799136
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Nametert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C/C(=C(\F)CN2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C21H25FN2O5/c1-13-9-23(20(27)29-21(2,3)4)10-14(12-28-13)17(22)11-24-18(25)15-7-5-6-8-16(15)19(24)26/h5-8,13H,9-12H2,1-4H3/b17-14+/t13-/m0/s1
InChIKeyNEADIERLGPGRME-CQQXOOPHSA-N
XLogP3.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate
CID 91098321
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
CID 139343824
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate (CID 68799136) is tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C/C(=C(\F)CN2C(=O)c3ccccc3C2=O)CO1.
What is the InChIKey of tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate?
The InChIKey is NEADIERLGPGRME-CQQXOOPHSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-13-9-23(20(27)29-21(2,3)4)10-14(12-28-13)17(22)11-24-18(25)15-7-5-6-8-16(15)19(24)26/h5-8,13H,9-12H2,1-4H3/b17-14+/t13-/m0/s1.
What are the key properties of tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate?
tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6E)-6-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]-2-methyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 68799136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).