ethyl (E,4S)-4-anilino-5-methylhex-2-enoate

C15H21NO2 — CID 177465792

IUPACethyl (E,4S)-4-anilino-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO2/c1-4-18-15(17)11-10-14(12(2)3)16-13-8-6-5-7-9-13/h5-12,14,16H,4H2,1-3H3/b11-10+/t14-/m1/s1
InChIKeyVLRYGBZSBSYGLG-PLSXKVAHSA-N
MW247.34 g/mol
LogP3.24
Rot. Bonds6

About ethyl (E,4S)-4-anilino-5-methylhex-2-enoate

ethyl (E,4S)-4-anilino-5-methylhex-2-enoate (PubChem CID 177465792) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (E,4S)-4-anilino-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-anilino-5-methylhex-2-enoate
PubChem CID177465792
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (E,4S)-4-anilino-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](Nc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO2/c1-4-18-15(17)11-10-14(12(2)3)16-13-8-6-5-7-9-13/h5-12,14,16H,4H2,1-3H3/b11-10+/t14-/m1/s1
InChIKeyVLRYGBZSBSYGLG-PLSXKVAHSA-N
XLogP3.24
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 ≤ 53.24
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-anilino-4-(2-bromophenyl)but-2-enoate
CID 102443649
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
ethyl (3S)-3-anilinopentanoate
CID 101375253
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl (Z)-5-anilino-3-methoxy-5-phenylpent-2-enoate
CID 102524333
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-anilino-5-methylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-anilino-5-methylhex-2-enoate (CID 177465792) is ethyl (E,4S)-4-anilino-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-anilino-5-methylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-anilino-5-methylhex-2-enoate is CCOC(=O)/C=C/[C@@H](Nc1ccccc1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-anilino-5-methylhex-2-enoate?
The InChIKey is VLRYGBZSBSYGLG-PLSXKVAHSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-18-15(17)11-10-14(12(2)3)16-13-8-6-5-7-9-13/h5-12,14,16H,4H2,1-3H3/b11-10+/t14-/m1/s1.
What are the key properties of ethyl (E,4S)-4-anilino-5-methylhex-2-enoate?
ethyl (E,4S)-4-anilino-5-methylhex-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-anilino-5-methylhex-2-enoate is sourced from PubChem (CID 177465792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).