tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate

C13H21NO3 — CID 123439205

IUPACtert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(C)CNC(=O)C12CC2
InChIInChI=1S/C13H21NO3/c1-11(2,3)17-9(15)7-12(4)8-14-10(16)13(12)5-6-13/h5-8H2,1-4H3,(H,14,16)
InChIKeyRUXRLJUTUQLPRM-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate

tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate (PubChem CID 123439205) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate
PubChem CID123439205
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(C)CNC(=O)C12CC2
InChIInChI=1S/C13H21NO3/c1-11(2,3)17-9(15)7-12(4)8-14-10(16)13(12)5-6-13/h5-8H2,1-4H3,(H,14,16)
InChIKeyRUXRLJUTUQLPRM-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate?
The IUPAC name of tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate (CID 123439205) is tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate is CC(C)(C)OC(=O)CC1(C)CNC(=O)C12CC2.
What is the InChIKey of tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate?
The InChIKey is RUXRLJUTUQLPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(2,3)17-9(15)7-12(4)8-14-10(16)13(12)5-6-13/h5-8H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate?
tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate has a molecular weight of 239.31 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)acetate is sourced from PubChem (CID 123439205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).