(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid

C9H15NO4 — CID 81204385

IUPAC(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid
SMILESCC1COC(CO)CN1/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-7-6-14-8(5-11)4-10(7)3-2-9(12)13/h2-3,7-8,11H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyLKWFUXHZFYIWAL-NSCUHMNNSA-N
MW201.22 g/mol
LogP-0.33
Rot. Bonds3

About (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid

(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid (PubChem CID 81204385) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid
PubChem CID81204385
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid
SMILESCC1COC(CO)CN1/C=C/C(=O)O
InChIInChI=1S/C9H15NO4/c1-7-6-14-8(5-11)4-10(7)3-2-9(12)13/h2-3,7-8,11H,4-6H2,1H3,(H,12,13)/b3-2+
InChIKeyLKWFUXHZFYIWAL-NSCUHMNNSA-N
XLogP-0.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-oxopropanoic acid
CID 81212677
[(2S)-4,5-dimethylmorpholin-2-yl]methanol
CID 155290710
[(2S,5R)-4,5-dimethylmorpholin-2-yl]methanol
CID 155290635
[(2R,5S)-4,5-dimethylmorpholin-2-yl]methanol
CID 155291691
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-2-one
CID 81204259
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylacetic acid
CID 81202826
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 114898820
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cyclopentane-1-carboxylic acid
CID 103978998
[5-methyl-4-(3-methylbut-2-enyl)morpholin-2-yl]methanol
CID 81218750
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-2-one
CID 81204330
(2R)-2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 81205269

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid (CID 81204385) is (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid is CC1COC(CO)CN1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid?
The InChIKey is LKWFUXHZFYIWAL-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7-6-14-8(5-11)4-10(7)3-2-9(12)13/h2-3,7-8,11H,4-6H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid?
(E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 81204385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).