[2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate

C13H25NO5 — CID 121259603

IUPAC[2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate
SMILESCCC(CO)(COC(=O)NC)COC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO5/c1-6-13(7-15,9-19-11(17)14-5)8-18-10(16)12(2,3)4/h15H,6-9H2,1-5H3,(H,14,17)
InChIKeyYELMCFATTNZVPG-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.32
Rot. Bonds6

About [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate

[2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate (PubChem CID 121259603) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate
PubChem CID121259603
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name[2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate
SMILESCCC(CO)(COC(=O)NC)COC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO5/c1-6-13(7-15,9-19-11(17)14-5)8-18-10(16)12(2,3)4/h15H,6-9H2,1-5H3,(H,14,17)
InChIKeyYELMCFATTNZVPG-UHFFFAOYSA-N
XLogP1.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate (CID 121259603) is [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate is CCC(CO)(COC(=O)NC)COC(=O)C(C)(C)C.
What is the InChIKey of [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate?
The InChIKey is YELMCFATTNZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5/c1-6-13(7-15,9-19-11(17)14-5)8-18-10(16)12(2,3)4/h15H,6-9H2,1-5H3,(H,14,17).
What are the key properties of [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate?
[2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate has a molecular weight of 275.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 121259603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).