ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate

C11H21NO4 — CID 106246467

IUPACethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCC(O)COC
InChIInChI=1S/C11H21NO4/c1-3-16-11(14)5-4-7-12-8-6-10(13)9-15-2/h4-5,10,12-13H,3,6-9H2,1-2H3/b5-4+
InChIKeyRASPZJQHDOWHJJ-SNAWJCMRSA-N
MW231.29 g/mol
LogP0.09
Rot. Bonds9

About ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate

ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate (PubChem CID 106246467) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
PubChem CID106246467
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCC(O)COC
InChIInChI=1S/C11H21NO4/c1-3-16-11(14)5-4-7-12-8-6-10(13)9-15-2/h4-5,10,12-13H,3,6-9H2,1-2H3/b5-4+
InChIKeyRASPZJQHDOWHJJ-SNAWJCMRSA-N
XLogP0.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
CID 106036662
N-(3-hydroxy-4-methoxybutyl)formamide
CID 106243326
N-ethyl-3-[(3-hydroxy-4-methoxybutyl)amino]propanamide
CID 106246679
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
methyl 3-[(3-hydroxy-4-methoxybutyl)amino]-2-methylpropanoate
CID 106246638
ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
CID 114164855
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[2-[cyclopentyl(methyl)amino]ethylamino]but-2-enoate
CID 80547894
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
ethyl (Z)-pent-2-enoate
CID 11332473
methyl (Z)-4-(2-hydroxyethylamino)but-2-enoate
CID 59367923

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate (CID 106246467) is ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate is CCOC(=O)/C=C/CNCCC(O)COC.
What is the InChIKey of ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate?
The InChIKey is RASPZJQHDOWHJJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-16-11(14)5-4-7-12-8-6-10(13)9-15-2/h4-5,10,12-13H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate?
ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate has a molecular weight of 231.29 g/mol, XLogP of 0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate is sourced from PubChem (CID 106246467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).