ethyl 4-methyl-3-oxomorpholine-2-carboxylate

C8H13NO4 — CID 15649493

IUPACethyl 4-methyl-3-oxomorpholine-2-carboxylate
SMILESCCOC(=O)C1OCCN(C)C1=O
InChIInChI=1S/C8H13NO4/c1-3-12-8(11)6-7(10)9(2)4-5-13-6/h6H,3-5H2,1-2H3
InChIKeyJRKJSVRHZZKDLC-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.59
Rot. Bonds2

About ethyl 4-methyl-3-oxomorpholine-2-carboxylate

ethyl 4-methyl-3-oxomorpholine-2-carboxylate (PubChem CID 15649493) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxomorpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxomorpholine-2-carboxylate
PubChem CID15649493
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 4-methyl-3-oxomorpholine-2-carboxylate
SMILESCCOC(=O)C1OCCN(C)C1=O
InChIInChI=1S/C8H13NO4/c1-3-12-8(11)6-7(10)9(2)4-5-13-6/h6H,3-5H2,1-2H3
InChIKeyJRKJSVRHZZKDLC-UHFFFAOYSA-N
XLogP-0.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-3-oxomorpholine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-3-oxomorpholine-2-carboxylate (CID 15649493) is ethyl 4-methyl-3-oxomorpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-oxomorpholine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-oxomorpholine-2-carboxylate is CCOC(=O)C1OCCN(C)C1=O.
What is the InChIKey of ethyl 4-methyl-3-oxomorpholine-2-carboxylate?
The InChIKey is JRKJSVRHZZKDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-8(11)6-7(10)9(2)4-5-13-6/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-oxomorpholine-2-carboxylate?
ethyl 4-methyl-3-oxomorpholine-2-carboxylate has a molecular weight of 187.19 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxomorpholine-2-carboxylate is sourced from PubChem (CID 15649493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).