ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate

C15H27NO5 — CID 116538210

IUPACethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CC(CO)OCC1C)C(C)(C)C
InChIInChI=1S/C15H27NO5/c1-6-20-14(19)12(15(3,4)5)13(18)16-7-11(8-17)21-9-10(16)2/h10-12,17H,6-9H2,1-5H3
InChIKeyZENLOVFUPIZFKA-UHFFFAOYSA-N
MW301.38 g/mol
LogP0.82
Rot. Bonds4

About ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate

ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate (PubChem CID 116538210) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate
PubChem CID116538210
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nameethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CC(CO)OCC1C)C(C)(C)C
InChIInChI=1S/C15H27NO5/c1-6-20-14(19)12(15(3,4)5)13(18)16-7-11(8-17)21-9-10(16)2/h10-12,17H,6-9H2,1-5H3
InChIKeyZENLOVFUPIZFKA-UHFFFAOYSA-N
XLogP0.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538153
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]hexan-1-one
CID 107146080
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-methylpentan-1-one
CID 81203652
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
CID 81203582
N'-hydroxy-2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanimidamide
CID 81208282
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 114898820
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 81203659
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]hexan-1-one
CID 81208152
3-ethoxy-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81209141
2-(aminomethyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-propylpentan-1-one
CID 81203626
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 81203478
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 106312554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate (CID 116538210) is ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CC(CO)OCC1C)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate?
The InChIKey is ZENLOVFUPIZFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-6-20-14(19)12(15(3,4)5)13(18)16-7-11(8-17)21-9-10(16)2/h10-12,17H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate?
ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate has a molecular weight of 301.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116538210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).