methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C9H14F3NO3 — CID 14535218

IUPACmethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H14F3NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyUCZSTIJGBNHXSO-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.25
Rot. Bonds4

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

methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 14535218) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID14535218
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC(C)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H14F3NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyUCZSTIJGBNHXSO-UHFFFAOYSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 14535218) is methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCC(C)C(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is UCZSTIJGBNHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 241.21 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 14535218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).