tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate

C14H22F2N2O3 — CID 171397479

IUPACtert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNC(=O)C2)C(F)(F)C1
InChIInChI=1S/C14H22F2N2O3/c1-12(2,3)21-11(20)18-7-5-13(14(15,16)9-18)4-6-17-10(19)8-13/h4-9H2,1-3H3,(H,17,19)
InChIKeyWLEUGNBJXRRYCJ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.16
Rot. Bonds

About tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 171397479) has the molecular formula C14H22F2N2O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID171397479
Molecular FormulaC14H22F2N2O3
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNC(=O)C2)C(F)(F)C1
InChIInChI=1S/C14H22F2N2O3/c1-12(2,3)21-11(20)18-7-5-13(14(15,16)9-18)4-6-17-10(19)8-13/h4-9H2,1-3H3,(H,17,19)
InChIKeyWLEUGNBJXRRYCJ-UHFFFAOYSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 171397479) is tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCNC(=O)C2)C(F)(F)C1.
What is the InChIKey of tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is WLEUGNBJXRRYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O3/c1-12(2,3)21-11(20)18-7-5-13(14(15,16)9-18)4-6-17-10(19)8-13/h4-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171397479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).