(E)-4-[ethoxy(methyl)amino]but-2-enoic acid

C7H13NO3 — CID 58758672

IUPAC(E)-4-[ethoxy(methyl)amino]but-2-enoic acid
SMILESCCON(C)C/C=C/C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-11-8(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyFEHFNOXJSJJAHK-SNAWJCMRSA-N
MW159.19 g/mol
LogP0.51
Rot. Bonds5

About (E)-4-[ethoxy(methyl)amino]but-2-enoic acid

(E)-4-[ethoxy(methyl)amino]but-2-enoic acid (PubChem CID 58758672) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (E)-4-[ethoxy(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethoxy(methyl)amino]but-2-enoic acid
PubChem CID58758672
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name(E)-4-[ethoxy(methyl)amino]but-2-enoic acid
SMILESCCON(C)C/C=C/C(=O)O
InChIInChI=1S/C7H13NO3/c1-3-11-8(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyFEHFNOXJSJJAHK-SNAWJCMRSA-N
XLogP0.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethoxy(methyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[ethoxy(methyl)amino]but-2-enoic acid (CID 58758672) is (E)-4-[ethoxy(methyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[ethoxy(methyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[ethoxy(methyl)amino]but-2-enoic acid is CCON(C)C/C=C/C(=O)O.
What is the InChIKey of (E)-4-[ethoxy(methyl)amino]but-2-enoic acid?
The InChIKey is FEHFNOXJSJJAHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-11-8(2)6-4-5-7(9)10/h4-5H,3,6H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-4-[ethoxy(methyl)amino]but-2-enoic acid?
(E)-4-[ethoxy(methyl)amino]but-2-enoic acid has a molecular weight of 159.19 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethoxy(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 58758672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).