ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate

C17H20F3NO4 — CID 5375149

IUPACethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)NC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO4/c1-4-25-14(22)11-10-12(2)21-15(23)16(24-3,17(18,19)20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,21,23)/b11-10+
InChIKeyDBRCYEOXBDTMJJ-ZHACJKMWSA-N
MW359.34 g/mol
LogP2.71
Rot. Bonds7

About ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate

ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate (PubChem CID 5375149) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
PubChem CID5375149
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Nameethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(C)NC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO4/c1-4-25-14(22)11-10-12(2)21-15(23)16(24-3,17(18,19)20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,21,23)/b11-10+
InChIKeyDBRCYEOXBDTMJJ-ZHACJKMWSA-N
XLogP2.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
The IUPAC name of ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate (CID 5375149) is ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate is CCOC(=O)/C=C/C(C)NC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
The InChIKey is DBRCYEOXBDTMJJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-4-25-14(22)11-10-12(2)21-15(23)16(24-3,17(18,19)20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,21,23)/b11-10+.
What are the key properties of ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate?
ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate has a molecular weight of 359.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate is sourced from PubChem (CID 5375149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).