3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid

C9H15NO5 — CID 81212677

IUPAC3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
SMILESCC1COC(CO)CN1C(=O)CC(=O)O
InChIInChI=1S/C9H15NO5/c1-6-5-15-7(4-11)3-10(6)8(12)2-9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)
InChIKeyBCESUQKGJSDTFS-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.93
Rot. Bonds3

About 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid

3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid (PubChem CID 81212677) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
PubChem CID81212677
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
SMILESCC1COC(CO)CN1C(=O)CC(=O)O
InChIInChI=1S/C9H15NO5/c1-6-5-15-7(4-11)3-10(6)8(12)2-9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14)
InChIKeyBCESUQKGJSDTFS-UHFFFAOYSA-N
XLogP-0.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)ethanone
CID 81202762
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
4-hydroxy-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
CID 81218189
3-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]propanoic acid
CID 81204807
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(propylamino)ethanone
CID 81202861
2-(cyclopropylmethylamino)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 81203290
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]hexan-1-one
CID 81208152
methyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetate
CID 112617487
3-ethoxy-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81209141
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]-2-(4-methylpiperidin-1-yl)ethanone
CID 75394541

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid (CID 81212677) is 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid is CC1COC(CO)CN1C(=O)CC(=O)O.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid?
The InChIKey is BCESUQKGJSDTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-6-5-15-7(4-11)3-10(6)8(12)2-9(13)14/h6-7,11H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid?
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 81212677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).