3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid

C10H17NO5 — CID 82820748

IUPAC3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCOC(CO)C1
InChIInChI=1S/C10H17NO5/c1-10(2,9(14)15)8(13)11-3-4-16-7(5-11)6-12/h7,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyXVEXRQWOYXTXOS-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.68
Rot. Bonds3

About 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82820748) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82820748
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCOC(CO)C1
InChIInChI=1S/C10H17NO5/c1-10(2,9(14)15)8(13)11-3-4-16-7(5-11)6-12/h7,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyXVEXRQWOYXTXOS-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

2-fluoro-1-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpropan-1-one
CID 130165226
1-[2-(hydroxymethyl)morpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 81209184
2-[[2-(hydroxymethyl)morpholine-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 81204121
2-amino-3,3,3-trifluoro-1-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpropan-1-one
CID 81202845
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
2-(tert-butylamino)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81202840
1-[(2R)-2-ethylmorpholin-4-yl]-2,2-dimethylpropan-1-one
CID 166684101
cyclopropyl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208707
[2-(hydroxymethyl)morpholin-4-yl]-(2-methylcyclopropyl)methanone
CID 81208013
1-[2-(bromomethyl)morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 81211878
1-[2-(hydroxymethyl)morpholin-4-yl]-2-methoxyethanone
CID 81208943

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 82820748) is 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CCOC(CO)C1.
What is the InChIKey of 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XVEXRQWOYXTXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,9(14)15)8(13)11-3-4-16-7(5-11)6-12/h7,12H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-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)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82820748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).