ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate

C11H17NO5 — CID 163276648

IUPACethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)N1CCOC[C@H]1C
InChIInChI=1S/C11H17NO5/c1-3-17-11(15)9(13)6-10(14)12-4-5-16-7-8(12)2/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyULINPSZXSMQTHR-MRVPVSSYSA-N
MW243.26 g/mol
LogP-0.24
Rot. Bonds4

About ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate

ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate (PubChem CID 163276648) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate
PubChem CID163276648
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)N1CCOC[C@H]1C
InChIInChI=1S/C11H17NO5/c1-3-17-11(15)9(13)6-10(14)12-4-5-16-7-8(12)2/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyULINPSZXSMQTHR-MRVPVSSYSA-N
XLogP-0.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-morpholin-4-yl-2,4-dioxobutanoate
CID 86682312
N'-hydroxy-3-(3-methylmorpholin-4-yl)-3-oxopropanimidamide
CID 43542531
4-amino-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 93111675
4-[(3R)-3-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 93111439
2-(methylamino)-1-(3-methylmorpholin-4-yl)ethanone
CID 43542226
1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one
CID 107022927
6-amino-1-[(3R)-3-methylmorpholin-4-yl]hexan-1-one
CID 106774401
4-(methylamino)-1-(3-methylmorpholin-4-yl)butan-1-one
CID 60842403
methyl 3-methylmorpholine-4-carboxylate
CID 110292243
2-amino-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 106774483
ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)morpholin-4-yl]butanoate
CID 83098778
ethyl 3-hydroxy-4-(3-methylmorpholin-4-yl)butanoate
CID 82775567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate (CID 163276648) is ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)N1CCOC[C@H]1C.
What is the InChIKey of ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate?
The InChIKey is ULINPSZXSMQTHR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-17-11(15)9(13)6-10(14)12-4-5-16-7-8(12)2/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate?
ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate has a molecular weight of 243.26 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 163276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).