ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate

C13H23NO4 — CID 86779249

IUPACethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)CC1CCOCC1
InChIInChI=1S/C13H23NO4/c1-3-18-13(16)8-10(2)14-12(15)9-11-4-6-17-7-5-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyWOQPPSJJUSILJP-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.26
Rot. Bonds6

About ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate

ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate (PubChem CID 86779249) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate
PubChem CID86779249
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)CC1CCOCC1
InChIInChI=1S/C13H23NO4/c1-3-18-13(16)8-10(2)14-12(15)9-11-4-6-17-7-5-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyWOQPPSJJUSILJP-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate?
The IUPAC name of ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate (CID 86779249) is ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate is CCOC(=O)CC(C)NC(=O)CC1CCOCC1.
What is the InChIKey of ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate?
The InChIKey is WOQPPSJJUSILJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-13(16)8-10(2)14-12(15)9-11-4-6-17-7-5-11/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate?
ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate has a molecular weight of 257.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(oxan-4-yl)acetyl]amino]butanoate is sourced from PubChem (CID 86779249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).