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

C12H21F3N2O3 — CID 78924255

IUPACmethyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-9(2)7-17(5-4-11(19)20-3)10(18)6-16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyXVJJVUVWURTWHQ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.19
Rot. Bonds8

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

methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate (PubChem CID 78924255) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate
PubChem CID78924255
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CNCC(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-9(2)7-17(5-4-11(19)20-3)10(18)6-16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyXVJJVUVWURTWHQ-UHFFFAOYSA-N
XLogP1.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate (CID 78924255) is methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CNCC(F)(F)F.
What is the InChIKey of methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate?
The InChIKey is XVJJVUVWURTWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-9(2)7-17(5-4-11(19)20-3)10(18)6-16-8-12(13,14)15/h9,16H,4-8H2,1-3H3.
What are the key properties of methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate?
methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]propanoate is sourced from PubChem (CID 78924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).