ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate

C13H16F3NO3 — CID 71729104

IUPACethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate
SMILESC#CCCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-3-5-6-7-10(8-9-11(18)20-4-2)17-12(19)13(14,15)16/h1,8-10H,4-7H2,2H3,(H,17,19)/b9-8+/t10-/m0/s1
InChIKeyNSQHLWVYYSPGKJ-DDXVTDLHSA-N
MW291.27 g/mol
LogP1.96
Rot. Bonds7

About ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate

ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate (PubChem CID 71729104) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate
PubChem CID71729104
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate
SMILESC#CCCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-3-5-6-7-10(8-9-11(18)20-4-2)17-12(19)13(14,15)16/h1,8-10H,4-7H2,2H3,(H,17,19)/b9-8+/t10-/m0/s1
InChIKeyNSQHLWVYYSPGKJ-DDXVTDLHSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate?
The IUPAC name of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate (CID 71729104) is ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate?
The canonical SMILES for ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate is C#CCCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate?
The InChIKey is NSQHLWVYYSPGKJ-DDXVTDLHSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-3-5-6-7-10(8-9-11(18)20-4-2)17-12(19)13(14,15)16/h1,8-10H,4-7H2,2H3,(H,17,19)/b9-8+/t10-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate?
ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate has a molecular weight of 291.27 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]non-2-en-8-ynoate is sourced from PubChem (CID 71729104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).