methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate

C10H17F3N2O3 — CID 78914945

IUPACmethyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)CNCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3N2O3/c1-6(2)8(9(17)18-3)15-7(16)4-14-5-10(11,12)13/h6,8,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyIWAGOLWUSHSBOX-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.45
Rot. Bonds6

About methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate

methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate (PubChem CID 78914945) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
PubChem CID78914945
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Namemethyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)CNCC(F)(F)F)C(C)C
InChIInChI=1S/C10H17F3N2O3/c1-6(2)8(9(17)18-3)15-7(16)4-14-5-10(11,12)13/h6,8,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyIWAGOLWUSHSBOX-UHFFFAOYSA-N
XLogP0.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate with MolForge

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 107218513
methyl 3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoate
CID 65168435
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
N-(4-hydroxy-3-methylbutan-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 115770752
2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569338
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81364541
(2R)-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoic acid
CID 79260755
N-[(1R)-1-cyclopentylethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81389110
N-[1-(4-fluorophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914722
N-(1-cyclohexylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79005691
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate (CID 78914945) is methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate is COC(=O)C(NC(=O)CNCC(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate?
The InChIKey is IWAGOLWUSHSBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-6(2)8(9(17)18-3)15-7(16)4-14-5-10(11,12)13/h6,8,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate?
methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate has a molecular weight of 270.25 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate is sourced from PubChem (CID 78914945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).