tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate

C13H20F3NO3 — CID 12967970

IUPACtert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
SMILESC/C=C/[C@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20F3NO3/c1-6-7-8(2)9(10(18)20-12(3,4)5)17-11(19)13(14,15)16/h6-9H,1-5H3,(H,17,19)/b7-6+/t8-,9+/m0/s1
InChIKeyKDKOGTVCECSGET-PUCWJLDJSA-N
MW295.30 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate

tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate (PubChem CID 12967970) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
PubChem CID12967970
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
SMILESC/C=C/[C@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20F3NO3/c1-6-7-8(2)9(10(18)20-12(3,4)5)17-11(19)13(14,15)16/h6-9H,1-5H3,(H,17,19)/b7-6+/t8-,9+/m0/s1
InChIKeyKDKOGTVCECSGET-PUCWJLDJSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The IUPAC name of tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate (CID 12967970) is tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate.
What is the SMILES notation for tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The canonical SMILES for tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate is C/C=C/[C@H](C)[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
The InChIKey is KDKOGTVCECSGET-PUCWJLDJSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-6-7-8(2)9(10(18)20-12(3,4)5)17-11(19)13(14,15)16/h6-9H,1-5H3,(H,17,19)/b7-6+/t8-,9+/m0/s1.
What are the key properties of tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate?
tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate has a molecular weight of 295.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate is sourced from PubChem (CID 12967970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).