tert-butyl 2-acetamidoacetate

C8H15NO3 — CID 11715255

IUPACtert-butyl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(10)9-5-7(11)12-8(2,3)4/h5H2,1-4H3,(H,9,10)
InChIKeyJNMRCHHHNJFCBU-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.46
Rot. Bonds2

About tert-butyl 2-acetamidoacetate

tert-butyl 2-acetamidoacetate (PubChem CID 11715255) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is tert-butyl 2-acetamidoacetate.

Molecular Properties

Compound Nametert-butyl 2-acetamidoacetate
PubChem CID11715255
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametert-butyl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO3/c1-6(10)9-5-7(11)12-8(2,3)4/h5H2,1-4H3,(H,9,10)
InChIKeyJNMRCHHHNJFCBU-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamidoacetate?
The IUPAC name of tert-butyl 2-acetamidoacetate (CID 11715255) is tert-butyl 2-acetamidoacetate.
What is the SMILES notation for tert-butyl 2-acetamidoacetate?
The canonical SMILES for tert-butyl 2-acetamidoacetate is CC(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetamidoacetate?
The InChIKey is JNMRCHHHNJFCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(10)9-5-7(11)12-8(2,3)4/h5H2,1-4H3,(H,9,10).
What are the key properties of tert-butyl 2-acetamidoacetate?
tert-butyl 2-acetamidoacetate has a molecular weight of 173.21 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetamidoacetate is sourced from PubChem (CID 11715255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).