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

C12H19F2NO3 — CID 146155161

IUPACtert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C(F)(F)CC1
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-10(17)15-7-4-5-9(16)12(13,14)6-8-15/h4-8H2,1-3H3
InChIKeyABLMDOHIIBKLEF-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.61
Rot. Bonds

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

tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate (PubChem CID 146155161) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate
PubChem CID146155161
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Nametert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C(F)(F)CC1
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-10(17)15-7-4-5-9(16)12(13,14)6-8-15/h4-8H2,1-3H3
InChIKeyABLMDOHIIBKLEF-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate (CID 146155161) is tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=O)C(F)(F)CC1.
What is the InChIKey of tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate?
The InChIKey is ABLMDOHIIBKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(2,3)18-10(17)15-7-4-5-9(16)12(13,14)6-8-15/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate?
tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate has a molecular weight of 263.28 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-5-oxoazocane-1-carboxylate is sourced from PubChem (CID 146155161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).