ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate

C13H25NO4 — CID 122517635

IUPACethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(OC(=O)N(CC)CC)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-14(8-2)12(16)18-10(13(4,5)6)11(15)17-9-3/h10H,7-9H2,1-6H3
InChIKeyXUCHJMUHLXBLMM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate

ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate (PubChem CID 122517635) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate
PubChem CID122517635
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(OC(=O)N(CC)CC)C(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-14(8-2)12(16)18-10(13(4,5)6)11(15)17-9-3/h10H,7-9H2,1-6H3
InChIKeyXUCHJMUHLXBLMM-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate (CID 122517635) is ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate is CCOC(=O)C(OC(=O)N(CC)CC)C(C)(C)C.
What is the InChIKey of ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate?
The InChIKey is XUCHJMUHLXBLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-14(8-2)12(16)18-10(13(4,5)6)11(15)17-9-3/h10H,7-9H2,1-6H3.
What are the key properties of ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate?
ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamoyloxy)-3,3-dimethylbutanoate is sourced from PubChem (CID 122517635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).