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

C10H17NO5 — CID 114898820

IUPAC3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CC(CO)OCC1C
InChIInChI=1S/C10H17NO5/c1-6-5-16-8(4-12)3-11(6)9(13)7(2)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)
InChIKeyYQQGFCVNFSRQJS-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.68
Rot. Bonds3

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

3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 114898820) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
PubChem CID114898820
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CC(CO)OCC1C
InChIInChI=1S/C10H17NO5/c1-6-5-16-8(4-12)3-11(6)9(13)7(2)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)
InChIKeyYQQGFCVNFSRQJS-UHFFFAOYSA-N
XLogP-0.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.68
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

3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 81203659
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-methylpentan-1-one
CID 81203652
(2R)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 81205269
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
CID 81212677
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(oxolan-2-yl)methanone
CID 81208731
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
CID 103978998
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]hexan-1-one
CID 107146080
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
CID 81203582
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 81203478
(2S,3S)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylpentanoic acid
CID 81204288
5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-methylpentanoic acid
CID 104686845

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid (CID 114898820) is 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CC(CO)OCC1C.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is YQQGFCVNFSRQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-6-5-16-8(4-12)3-11(6)9(13)7(2)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid?
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.68, 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]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).