methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C9H14F3NO3 — CID 14389998

IUPACmethyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t6-/m0/s1
InChIKeyUNGWNSXRWVHTFF-LURJTMIESA-N
MW241.21 g/mol
LogP1.25
Rot. Bonds4

About methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 14389998) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID14389998
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t6-/m0/s1
InChIKeyUNGWNSXRWVHTFF-LURJTMIESA-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 (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 14389998) is methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is UNGWNSXRWVHTFF-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(2)4-6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (2S)-4-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 (2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 14389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).