methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C8H12F3NO3 — CID 10656890

IUPACmethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C8H12F3NO3/c1-4(2)5(6(13)15-3)12-7(14)8(9,10)11/h4-5H,1-3H3,(H,12,14)/t5-/m0/s1
InChIKeyKCASHPNYDVOBJR-YFKPBYRVSA-N
MW227.18 g/mol
LogP0.86
Rot. Bonds3

About methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 10656890) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID10656890
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C8H12F3NO3/c1-4(2)5(6(13)15-3)12-7(14)8(9,10)11/h4-5H,1-3H3,(H,12,14)/t5-/m0/s1
InChIKeyKCASHPNYDVOBJR-YFKPBYRVSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 10656890) is methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is KCASHPNYDVOBJR-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-4(2)5(6(13)15-3)12-7(14)8(9,10)11/h4-5H,1-3H3,(H,12,14)/t5-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 227.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 10656890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).