tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate

C15H24F2N2O3 — CID 71305456

IUPACtert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2C(F)F
InChIInChI=1S/C15H24F2N2O3/c1-14(2,3)22-13(21)19-6-4-15(5-7-19)8-11(20)18-9-10(15)12(16)17/h10,12H,4-9H2,1-3H3,(H,18,20)
InChIKeyLLNBVWFFHBLKOK-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 71305456) has the molecular formula C15H24F2N2O3 and a molecular weight of 318.36 g/mol. Its IUPAC name is tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID71305456
Molecular FormulaC15H24F2N2O3
Molecular Weight318.36 g/mol
Exact Mass318.18
IUPAC Nametert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2C(F)F
InChIInChI=1S/C15H24F2N2O3/c1-14(2,3)22-13(21)19-6-4-15(5-7-19)8-11(20)18-9-10(15)12(16)17/h10,12H,4-9H2,1-3H3,(H,18,20)
InChIKeyLLNBVWFFHBLKOK-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate (CID 71305456) is tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2C(F)F.
What is the InChIKey of tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is LLNBVWFFHBLKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O3/c1-14(2,3)22-13(21)19-6-4-15(5-7-19)8-11(20)18-9-10(15)12(16)17/h10,12H,4-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 318.36 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(difluoromethyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 71305456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).