ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate

C11H21NO3 — CID 80547599

IUPACethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCC(C)CCO
InChIInChI=1S/C11H21NO3/c1-3-15-11(14)5-4-7-12-9-10(2)6-8-13/h4-5,10,12-13H,3,6-9H2,1-2H3/b5-4+
InChIKeyAGMNRUAMYMXEJL-SNAWJCMRSA-N
MW215.29 g/mol
LogP0.71
Rot. Bonds8

About ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate

ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate (PubChem CID 80547599) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate
PubChem CID80547599
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nameethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCC(C)CCO
InChIInChI=1S/C11H21NO3/c1-3-15-11(14)5-4-7-12-9-10(2)6-8-13/h4-5,10,12-13H,3,6-9H2,1-2H3/b5-4+
InChIKeyAGMNRUAMYMXEJL-SNAWJCMRSA-N
XLogP0.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate (CID 80547599) is ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate is CCOC(=O)/C=C/CNCC(C)CCO.
What is the InChIKey of ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate?
The InChIKey is AGMNRUAMYMXEJL-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-15-11(14)5-4-7-12-9-10(2)6-8-13/h4-5,10,12-13H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate?
ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate has a molecular weight of 215.29 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate is sourced from PubChem (CID 80547599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).