tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate

C12H19F2NO2 — CID 138039661

IUPACtert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
SMILESC=C1CCN(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C12H19F2NO2/c1-9-5-7-15(8-6-12(9,13)14)10(16)17-11(2,3)4/h1,5-8H2,2-4H3
InChIKeyVGHGTYVVDUVCRO-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.21
Rot. Bonds

About tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate

tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate (PubChem CID 138039661) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
PubChem CID138039661
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Nametert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
SMILESC=C1CCN(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C12H19F2NO2/c1-9-5-7-15(8-6-12(9,13)14)10(16)17-11(2,3)4/h1,5-8H2,2-4H3
InChIKeyVGHGTYVVDUVCRO-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
hydroxy-methylidene-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 145480180
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate (CID 138039661) is tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate is C=C1CCN(C(=O)OC(C)(C)C)CCC1(F)F.
What is the InChIKey of tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate?
The InChIKey is VGHGTYVVDUVCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-9-5-7-15(8-6-12(9,13)14)10(16)17-11(2,3)4/h1,5-8H2,2-4H3.
What are the key properties of tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate?
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate is sourced from PubChem (CID 138039661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).