ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid

C12H18F3NO4 — CID 166604463

IUPACethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17NO2.C2HF3O2/c1-2-13-9(12)3-8-4-10(5-8)6-11-7-10;3-2(4,5)1(6)7/h8,11H,2-7H2,1H3;(H,6,7)
InChIKeyUHKUDTYCVAQWGK-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.57
Rot. Bonds3

About ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid

ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 166604463) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID166604463
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Nameethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17NO2.C2HF3O2/c1-2-13-9(12)3-8-4-10(5-8)6-11-7-10;3-2(4,5)1(6)7/h8,11H,2-7H2,1H3;(H,6,7)
InChIKeyUHKUDTYCVAQWGK-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid (CID 166604463) is ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CC1CC2(CNC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is UHKUDTYCVAQWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.C2HF3O2/c1-2-13-9(12)3-8-4-10(5-8)6-11-7-10;3-2(4,5)1(6)7/h8,11H,2-7H2,1H3;(H,6,7).
What are the key properties of ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid?
ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 297.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166604463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).