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

C11H19NO3 — CID 103243512

IUPAC3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1CCCCO1
InChIInChI=1S/C11H19NO3/c1-9(6-11(13)14)7-12-8-10-4-2-3-5-15-10/h6,10,12H,2-5,7-8H2,1H3,(H,13,14)
InChIKeyJQUAEECSJFUKPT-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.18
Rot. Bonds5

About 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid

3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid (PubChem CID 103243512) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid
PubChem CID103243512
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCC1CCCCO1
InChIInChI=1S/C11H19NO3/c1-9(6-11(13)14)7-12-8-10-4-2-3-5-15-10/h6,10,12H,2-5,7-8H2,1H3,(H,13,14)
InChIKeyJQUAEECSJFUKPT-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(oxan-2-ylmethylamino)acetamide
CID 60697952
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
2-[(oxolan-2-ylmethylamino)methyl]prop-2-enoic acid
CID 103234748
2-(oxan-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 54948766
3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493580
N-(2-methylbutan-2-yl)-2-(oxan-2-ylmethylamino)acetamide
CID 55014424
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
oxalic acid;N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 175652932
N-methyl-2-(oxolan-2-ylmethylamino)-N-propan-2-ylacetamide
CID 43180164
N-cyclooctyl-2-(oxolan-2-ylmethylamino)acetamide
CID 119674119
N-(4-methylphenyl)-2-(oxan-2-ylmethylamino)acetamide
CID 55014055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid (CID 103243512) is 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid is CC(=CC(=O)O)CNCC1CCCCO1.
What is the InChIKey of 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid?
The InChIKey is JQUAEECSJFUKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(6-11(13)14)7-12-8-10-4-2-3-5-15-10/h6,10,12H,2-5,7-8H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid?
3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 103243512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).