(E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate

C11H13F3NO3- — CID 7090789

IUPAC(E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate
SMILESO=C([O-])/C=C/C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18)/p-1/b5-4+/t7-,8+/m0/s1
InChIKeyGKEVMNYXOTYLMG-ODAVYXMRSA-M
MW264.22 g/mol
LogP0.53
Rot. Bonds3

About (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate

(E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate (PubChem CID 7090789) has the molecular formula C11H13F3NO3- and a molecular weight of 264.22 g/mol. Its IUPAC name is (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate.

Molecular Properties

Compound Name(E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate
PubChem CID7090789
Molecular FormulaC11H13F3NO3-
Molecular Weight264.22 g/mol
Exact Mass264.09
IUPAC Name(E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate
SMILESO=C([O-])/C=C/C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18)/p-1/b5-4+/t7-,8+/m0/s1
InChIKeyGKEVMNYXOTYLMG-ODAVYXMRSA-M
XLogP0.53
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 50.53
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 (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate?
The IUPAC name of (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate (CID 7090789) is (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate.
What is the SMILES notation for (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate?
The canonical SMILES for (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate is O=C([O-])/C=C/C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate?
The InChIKey is GKEVMNYXOTYLMG-ODAVYXMRSA-M. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18)/p-1/b5-4+/t7-,8+/m0/s1.
What are the key properties of (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate?
(E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate has a molecular weight of 264.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]but-2-enoate is sourced from PubChem (CID 7090789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).