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

C12H23NO3 — CID 80549141

IUPACethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC)CC(C)(C)O
InChIInChI=1S/C12H23NO3/c1-5-13(10-12(3,4)15)9-7-8-11(14)16-6-2/h7-8,15H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyNZWDMESYPUOOQW-BQYQJAHWSA-N
MW229.32 g/mol
LogP1.20
Rot. Bonds7

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

ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate (PubChem CID 80549141) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
PubChem CID80549141
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC)CC(C)(C)O
InChIInChI=1S/C12H23NO3/c1-5-13(10-12(3,4)15)9-7-8-11(14)16-6-2/h7-8,15H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyNZWDMESYPUOOQW-BQYQJAHWSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate
CID 80549051
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoic acid
CID 79386710
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
CID 107480908
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
CID 101082824
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-methylbut-2-enoic acid
CID 79387617
CID 88935582
CID 88935582

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate (CID 80549141) is ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(CC)CC(C)(C)O.
What is the InChIKey of ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate?
The InChIKey is NZWDMESYPUOOQW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-13(10-12(3,4)15)9-7-8-11(14)16-6-2/h7-8,15H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate?
ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate has a molecular weight of 229.32 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate is sourced from PubChem (CID 80549141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).