ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate

C15H21NO2 — CID 81360427

IUPACethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN[C@H](C)c1cccc(C)c1
InChIInChI=1S/C15H21NO2/c1-4-18-15(17)9-6-10-16-13(3)14-8-5-7-12(2)11-14/h5-9,11,13,16H,4,10H2,1-3H3/b9-6+/t13-/m1/s1
InChIKeyJNENRSXGWVQOSD-YSKGHYERSA-N
MW247.34 g/mol
LogP2.76
Rot. Bonds6

About ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate

ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate (PubChem CID 81360427) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate
PubChem CID81360427
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN[C@H](C)c1cccc(C)c1
InChIInChI=1S/C15H21NO2/c1-4-18-15(17)9-6-10-16-13(3)14-8-5-7-12(2)11-14/h5-9,11,13,16H,4,10H2,1-3H3/b9-6+/t13-/m1/s1
InChIKeyJNENRSXGWVQOSD-YSKGHYERSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372508
ethyl (E)-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372247
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
tert-butyl N-[(E)-4-[1-(3-methylphenyl)ethylamino]but-2-enyl]carbamate
CID 107253277
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
N,N-dimethyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81361311
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
CID 103242505
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
N-methyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]-N-propan-2-ylacetamide
CID 81360695
N-(4-methylphenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81367523
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate (CID 81360427) is ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate is CCOC(=O)/C=C/CN[C@H](C)c1cccc(C)c1.
What is the InChIKey of ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate?
The InChIKey is JNENRSXGWVQOSD-YSKGHYERSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-18-15(17)9-6-10-16-13(3)14-8-5-7-12(2)11-14/h5-9,11,13,16H,4,10H2,1-3H3/b9-6+/t13-/m1/s1.
What are the key properties of ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate?
ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate is sourced from PubChem (CID 81360427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).