ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

C15H21NO2 — CID 162812870

IUPACethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)C(C)=C(C)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-5-18-15(17)11(2)12(3)16-13(4)14-9-7-6-8-10-14/h6-10,13,16H,5H2,1-4H3/t13-/m1/s1
InChIKeyGAEGFWYLCGCNJJ-CYBMUJFWSA-N
MW247.34 g/mol
LogP3.19
Rot. Bonds5

About ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 162812870) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID162812870
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)C(C)=C(C)N[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-5-18-15(17)11(2)12(3)16-13(4)14-9-7-6-8-10-14/h6-10,13,16H,5H2,1-4H3/t13-/m1/s1
InChIKeyGAEGFWYLCGCNJJ-CYBMUJFWSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-2-methyl-3-(1-phenylethylamino)but-2-enoate
CID 134872785
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (CID 162812870) is ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)C(C)=C(C)N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is GAEGFWYLCGCNJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-18-15(17)11(2)12(3)16-13(4)14-9-7-6-8-10-14/h6-10,13,16H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 162812870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).