ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate

C12H20F3NO3 — CID 23583163

IUPACethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
SMILESCCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)C
InChIInChI=1S/C12H20F3NO3/c1-4-19-10(17)6-9(5-8(2)3)7-16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeyVXWGDPLOXJQFNS-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds7

About ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate

ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate (PubChem CID 23583163) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate.

Molecular Properties

Compound Nameethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
PubChem CID23583163
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nameethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
SMILESCCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)C
InChIInChI=1S/C12H20F3NO3/c1-4-19-10(17)6-9(5-8(2)3)7-16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeyVXWGDPLOXJQFNS-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The IUPAC name of ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate (CID 23583163) is ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate.
What is the SMILES notation for ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The canonical SMILES for ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate is CCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)C.
What is the InChIKey of ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The InChIKey is VXWGDPLOXJQFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-19-10(17)6-9(5-8(2)3)7-16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18).
What are the key properties of ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate has a molecular weight of 283.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate is sourced from PubChem (CID 23583163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).