ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate

C12H19NO6 — CID 106469794

IUPACethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CC(=O)NCCO)COCCC1=O
InChIInChI=1S/C12H19NO6/c1-2-19-11(17)12(7-10(16)13-4-5-14)8-18-6-3-9(12)15/h14H,2-8H2,1H3,(H,13,16)
InChIKeyVDYFRGDLGILBSH-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.98
Rot. Bonds6

About ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate

ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate (PubChem CID 106469794) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
PubChem CID106469794
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nameethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CC(=O)NCCO)COCCC1=O
InChIInChI=1S/C12H19NO6/c1-2-19-11(17)12(7-10(16)13-4-5-14)8-18-6-3-9(12)15/h14H,2-8H2,1H3,(H,13,16)
InChIKeyVDYFRGDLGILBSH-UHFFFAOYSA-N
XLogP-0.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate (CID 106469794) is ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate is CCOC(=O)C1(CC(=O)NCCO)COCCC1=O.
What is the InChIKey of ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate?
The InChIKey is VDYFRGDLGILBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-2-19-11(17)12(7-10(16)13-4-5-14)8-18-6-3-9(12)15/h14H,2-8H2,1H3,(H,13,16).
What are the key properties of ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate?
ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate has a molecular weight of 273.28 g/mol, XLogP of -0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).