ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate

C13H25NO3 — CID 114164855

IUPACethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCC(CC)(CC)CO
InChIInChI=1S/C13H25NO3/c1-4-13(5-2,11-15)10-14-9-7-8-12(16)17-6-3/h7-8,14-15H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyPQBIFMGAVKXJBW-BQYQJAHWSA-N
MW243.35 g/mol
LogP1.49
Rot. Bonds9

About ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate

ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate (PubChem CID 114164855) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
PubChem CID114164855
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCC(CC)(CC)CO
InChIInChI=1S/C13H25NO3/c1-4-13(5-2,11-15)10-14-9-7-8-12(16)17-6-3/h7-8,14-15H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyPQBIFMGAVKXJBW-BQYQJAHWSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.49
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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Related Compounds

ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate
CID 107865377
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
ethyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]butanoate
CID 81418963
ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
CID 106246467
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
CID 88935582
CID 88935582
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
ethyl (Z)-3-formamidoprop-2-enoate
CID 55288302

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate (CID 114164855) is ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate is CCOC(=O)/C=C/CNCC(CC)(CC)CO.
What is the InChIKey of ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate?
The InChIKey is PQBIFMGAVKXJBW-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-13(5-2,11-15)10-14-9-7-8-12(16)17-6-3/h7-8,14-15H,4-6,9-11H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate?
ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate is sourced from PubChem (CID 114164855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).