ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate

C10H19NO3 — CID 104552556

IUPACethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)C(C)CO
InChIInChI=1S/C10H19NO3/c1-4-14-10(13)6-5-7-11(3)9(2)8-12/h5-6,9,12H,4,7-8H2,1-3H3/b6-5+
InChIKeyJLRAPMXWBGQDHH-AATRIKPKSA-N
MW201.27 g/mol
LogP0.42
Rot. Bonds6

About ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate

ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate (PubChem CID 104552556) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
PubChem CID104552556
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)C(C)CO
InChIInChI=1S/C10H19NO3/c1-4-14-10(13)6-5-7-11(3)9(2)8-12/h5-6,9,12H,4,7-8H2,1-3H3/b6-5+
InChIKeyJLRAPMXWBGQDHH-AATRIKPKSA-N
XLogP0.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.42
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

sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate
CID 80548910
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
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 3-[1-hydroxypropan-2-yl(methyl)amino]-2-methylpropanoate
CID 104552494
2-bromopropane;diethyl but-2-enedioate
CID 158645585
CID 88935582
CID 88935582

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate (CID 104552556) is ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C)C(C)CO.
What is the InChIKey of ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate?
The InChIKey is JLRAPMXWBGQDHH-AATRIKPKSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-14-10(13)6-5-7-11(3)9(2)8-12/h5-6,9,12H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate?
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate has a molecular weight of 201.27 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate is sourced from PubChem (CID 104552556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).