1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate

C12H21NO5 — CID 25155293

IUPAC1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
SMILESCC(OC(=O)CCC(=O)CN)OC(=O)C(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8(18-11(16)12(2,3)4)17-10(15)6-5-9(14)7-13/h8H,5-7,13H2,1-4H3
InChIKeyVJDXOZDVKPMAAS-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.77
Rot. Bonds6

About 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate

1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate (PubChem CID 25155293) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
PubChem CID25155293
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
SMILESCC(OC(=O)CCC(=O)CN)OC(=O)C(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8(18-11(16)12(2,3)4)17-10(15)6-5-9(14)7-13/h8H,5-7,13H2,1-4H3
InChIKeyVJDXOZDVKPMAAS-UHFFFAOYSA-N
XLogP0.77
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate?
The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate (CID 25155293) is 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate.
What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate?
The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate is CC(OC(=O)CCC(=O)CN)OC(=O)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate?
The InChIKey is VJDXOZDVKPMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8(18-11(16)12(2,3)4)17-10(15)6-5-9(14)7-13/h8H,5-7,13H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate?
1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate has a molecular weight of 259.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 25155293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).