ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate

C13H18F3NO3 — CID 105360227

IUPACethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate
SMILESCCOC(=O)C1NC(=O)CC12CCCC(C(F)(F)F)C2
InChIInChI=1S/C13H18F3NO3/c1-2-20-11(19)10-12(7-9(18)17-10)5-3-4-8(6-12)13(14,15)16/h8,10H,2-7H2,1H3,(H,17,18)
InChIKeyZQQQOAHYRDWNHM-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.18
Rot. Bonds2

About ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate

ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate (PubChem CID 105360227) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate
PubChem CID105360227
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Nameethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate
SMILESCCOC(=O)C1NC(=O)CC12CCCC(C(F)(F)F)C2
InChIInChI=1S/C13H18F3NO3/c1-2-20-11(19)10-12(7-9(18)17-10)5-3-4-8(6-12)13(14,15)16/h8,10H,2-7H2,1H3,(H,17,18)
InChIKeyZQQQOAHYRDWNHM-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate (CID 105360227) is ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate is CCOC(=O)C1NC(=O)CC12CCCC(C(F)(F)F)C2.
What is the InChIKey of ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is ZQQQOAHYRDWNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-2-20-11(19)10-12(7-9(18)17-10)5-3-4-8(6-12)13(14,15)16/h8,10H,2-7H2,1H3,(H,17,18).
What are the key properties of ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate?
ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-7-(trifluoromethyl)-2-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 105360227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).