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

C12H18F3NO3 — CID 146161835

IUPACtert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO3/c1-6-7(2)8(9(17)19-11(3,4)5)16-10(18)12(13,14)15/h6-8H,1H2,2-5H3,(H,16,18)/t7-,8+/m1/s1
InChIKeyREFRVGWLGAGIHI-SFYZADRCSA-N
MW281.27 g/mol
LogP2.20
Rot. Bonds4

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

tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 146161835) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID146161835
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nametert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C[C@@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F3NO3/c1-6-7(2)8(9(17)19-11(3,4)5)16-10(18)12(13,14)15/h6-8H,1H2,2-5H3,(H,16,18)/t7-,8+/m1/s1
InChIKeyREFRVGWLGAGIHI-SFYZADRCSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.20
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 (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 146161835) is tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is 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 (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is REFRVGWLGAGIHI-SFYZADRCSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-6-7(2)8(9(17)19-11(3,4)5)16-10(18)12(13,14)15/h6-8H,1H2,2-5H3,(H,16,18)/t7-,8+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 281.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 146161835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).