2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid

C11H19NO3 — CID 103250902

IUPAC2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid
SMILESCC(=CCNCC1CCOCC1)C(=O)O
InChIInChI=1S/C11H19NO3/c1-9(11(13)14)2-5-12-8-10-3-6-15-7-4-10/h2,10,12H,3-8H2,1H3,(H,13,14)
InChIKeyNIILSTRDOQZTEG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.03
Rot. Bonds5

About 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid

2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid (PubChem CID 103250902) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid
PubChem CID103250902
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid
SMILESCC(=CCNCC1CCOCC1)C(=O)O
InChIInChI=1S/C11H19NO3/c1-9(11(13)14)2-5-12-8-10-3-6-15-7-4-10/h2,10,12H,3-8H2,1H3,(H,13,14)
InChIKeyNIILSTRDOQZTEG-UHFFFAOYSA-N
XLogP1.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid (CID 103250902) is 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid is CC(=CCNCC1CCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid?
The InChIKey is NIILSTRDOQZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(11(13)14)2-5-12-8-10-3-6-15-7-4-10/h2,10,12H,3-8H2,1H3,(H,13,14).
What are the key properties of 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid?
2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-4-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 103250902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).