tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H23F2NO4 — CID 139482643

IUPACtert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C(=O)CC(=O)C(F)F)C1CC2
InChIInChI=1S/C16H23F2NO4/c1-16(2,3)23-15(22)19-9-4-6-10(11(19)7-5-9)12(20)8-13(21)14(17)18/h9-11,14H,4-8H2,1-3H3
InChIKeyDRMVFUVBGJOEHX-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 139482643) has the molecular formula C16H23F2NO4 and a molecular weight of 331.36 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID139482643
Molecular FormulaC16H23F2NO4
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C(=O)CC(=O)C(F)F)C1CC2
InChIInChI=1S/C16H23F2NO4/c1-16(2,3)23-15(22)19-9-4-6-10(11(19)7-5-9)12(20)8-13(21)14(17)18/h9-11,14H,4-8H2,1-3H3
InChIKeyDRMVFUVBGJOEHX-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 139482643) is tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C(=O)CC(=O)C(F)F)C1CC2.
What is the InChIKey of tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DRMVFUVBGJOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO4/c1-16(2,3)23-15(22)19-9-4-6-10(11(19)7-5-9)12(20)8-13(21)14(17)18/h9-11,14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluoro-3-oxobutanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 139482643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).