ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate

C14H19NO3 — CID 102461541

IUPACethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C)(CO)Nc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-18-13(17)9-10-14(2,11-16)15-12-7-5-4-6-8-12/h4-10,15-16H,3,11H2,1-2H3/b10-9+
InChIKeyQCYOBQXBOWDFCU-MDZDMXLPSA-N
MW249.31 g/mol
LogP1.97
Rot. Bonds6

About ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate

ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate (PubChem CID 102461541) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
PubChem CID102461541
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C)(CO)Nc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-18-13(17)9-10-14(2,11-16)15-12-7-5-4-6-8-12/h4-10,15-16H,3,11H2,1-2H3/b10-9+
InChIKeyQCYOBQXBOWDFCU-MDZDMXLPSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
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-ethyl-4-phenylhex-2-enoate
CID 67597719
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
ethyl (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
CID 102461537
ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate
CID 102289064
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E,4S)-4-anilino-5-methylhex-2-enoate
CID 177465792
ethyl (Z,4R)-4-chloro-4-fluoro-5-phenylpent-2-enoate
CID 177493092
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate
CID 11334934
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate?
The IUPAC name of ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate (CID 102461541) is ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate is CCOC(=O)/C=C/C(C)(CO)Nc1ccccc1.
What is the InChIKey of ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate?
The InChIKey is QCYOBQXBOWDFCU-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-18-13(17)9-10-14(2,11-16)15-12-7-5-4-6-8-12/h4-10,15-16H,3,11H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate?
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate is sourced from PubChem (CID 102461541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).