tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate

C13H21FO4 — CID 90160636

IUPACtert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CCC2(CC1)OCCO2
InChIInChI=1S/C13H21FO4/c1-11(2,3)18-10(15)12(14)4-6-13(7-5-12)16-8-9-17-13/h4-9H2,1-3H3
InChIKeyCKVTZECAXOKEEW-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate

tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 90160636) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID90160636
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Nametert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1(F)CCC2(CC1)OCCO2
InChIInChI=1S/C13H21FO4/c1-11(2,3)18-10(15)12(14)4-6-13(7-5-12)16-8-9-17-13/h4-9H2,1-3H3
InChIKeyCKVTZECAXOKEEW-UHFFFAOYSA-N
XLogP2.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 90160636) is tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)C1(F)CCC2(CC1)OCCO2.
What is the InChIKey of tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is CKVTZECAXOKEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c1-11(2,3)18-10(15)12(14)4-6-13(7-5-12)16-8-9-17-13/h4-9H2,1-3H3.
What are the key properties of tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate?
tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 90160636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).