3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid

C10H17NO3 — CID 77006276

IUPAC3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCOCC1C
InChIInChI=1S/C10H17NO3/c1-8(5-10(12)13)6-11-3-4-14-7-9(11)2/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyDWAFHCAENHPZFU-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.74
Rot. Bonds3

About 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid

3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid (PubChem CID 77006276) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid
PubChem CID77006276
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCOCC1C
InChIInChI=1S/C10H17NO3/c1-8(5-10(12)13)6-11-3-4-14-7-9(11)2/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyDWAFHCAENHPZFU-UHFFFAOYSA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid (CID 77006276) is 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid is CC(=CC(=O)O)CN1CCOCC1C.
What is the InChIKey of 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid?
The InChIKey is DWAFHCAENHPZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(5-10(12)13)6-11-3-4-14-7-9(11)2/h5,9H,3-4,6-7H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid?
3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylmorpholin-4-yl)but-2-enoic acid is sourced from PubChem (CID 77006276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).