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

C9H14F3NO3 — CID 14949280

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

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

ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 14949280) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID14949280
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Nameethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO3/c1-4-16-7(14)6(5(2)3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t6-/m0/s1
InChIKeyALSUDIWADHSZED-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 ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 14949280) is ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is ALSUDIWADHSZED-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-16-7(14)6(5(2)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 ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate 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 ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 14949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).