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

C13H25NO2 — CID 80548910

IUPACethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-6-16-13(15)8-7-9-14(12(4)5)10-11(2)3/h7-8,11-12H,6,9-10H2,1-5H3/b8-7+
InChIKeyYRLFLSLUBFRWKG-BQYQJAHWSA-N
MW227.35 g/mol
LogP2.47
Rot. Bonds7

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

ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate (PubChem CID 80548910) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate
PubChem CID80548910
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CC(C)C)C(C)C
InChIInChI=1S/C13H25NO2/c1-6-16-13(15)8-7-9-14(12(4)5)10-11(2)3/h7-8,11-12H,6,9-10H2,1-5H3/b8-7+
InChIKeyYRLFLSLUBFRWKG-BQYQJAHWSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl 13-methyltetradec-2-enoate
CID 71332881
ethyl (Z)-pent-2-enoate
CID 11332473
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
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl 2-[3-chloroprop-2-enyl(propan-2-yl)amino]acetate
CID 76931432
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate (CID 80548910) is ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate is CCOC(=O)/C=C/CN(CC(C)C)C(C)C.
What is the InChIKey of ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate?
The InChIKey is YRLFLSLUBFRWKG-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-16-13(15)8-7-9-14(12(4)5)10-11(2)3/h7-8,11-12H,6,9-10H2,1-5H3/b8-7+.
What are the key properties of ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate?
ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-methylpropyl(propan-2-yl)amino]but-2-enoate is sourced from PubChem (CID 80548910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).