ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate

C9H12F3NO3 — CID 71729108

IUPACethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-16-7(14)5-4-6(2)13-8(15)9(10,11)12/h4-6H,3H2,1-2H3,(H,13,15)/b5-4+/t6-/m0/s1
InChIKeySPLPOMGVHNSPJH-OVCGOVNKSA-N
MW239.19 g/mol
LogP1.17
Rot. Bonds4

About ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate

ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate (PubChem CID 71729108) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate
PubChem CID71729108
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-3-16-7(14)5-4-6(2)13-8(15)9(10,11)12/h4-6H,3H2,1-2H3,(H,13,15)/b5-4+/t6-/m0/s1
InChIKeySPLPOMGVHNSPJH-OVCGOVNKSA-N
XLogP1.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate (CID 71729108) is ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate is CCOC(=O)/C=C/[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate?
The InChIKey is SPLPOMGVHNSPJH-OVCGOVNKSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-16-7(14)5-4-6(2)13-8(15)9(10,11)12/h4-6H,3H2,1-2H3,(H,13,15)/b5-4+/t6-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate?
ethyl (E,4S)-4-[(2,2,2-trifluoroacetyl)amino]pent-2-enoate has a molecular weight of 239.19 g/mol, XLogP of 1.17, 4 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]pent-2-enoate is sourced from PubChem (CID 71729108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).