methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate

C13H23NO4 — CID 76688324

IUPACmethyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate
SMILESCCC(C)C(=O)NC(C(=O)OC)C1CCOCC1
InChIInChI=1S/C13H23NO4/c1-4-9(2)12(15)14-11(13(16)17-3)10-5-7-18-8-6-10/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyAJCUAEIMWFDHGX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.12
Rot. Bonds5

About methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate

methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate (PubChem CID 76688324) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate
PubChem CID76688324
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate
SMILESCCC(C)C(=O)NC(C(=O)OC)C1CCOCC1
InChIInChI=1S/C13H23NO4/c1-4-9(2)12(15)14-11(13(16)17-3)10-5-7-18-8-6-10/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyAJCUAEIMWFDHGX-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate?
The IUPAC name of methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate (CID 76688324) is methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate?
The canonical SMILES for methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate is CCC(C)C(=O)NC(C(=O)OC)C1CCOCC1.
What is the InChIKey of methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate?
The InChIKey is AJCUAEIMWFDHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-9(2)12(15)14-11(13(16)17-3)10-5-7-18-8-6-10/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate?
methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate has a molecular weight of 257.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetate is sourced from PubChem (CID 76688324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).