dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate

C8H10F3NO5 — CID 14535230

IUPACdimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO5/c1-16-5(13)3-4(6(14)17-2)12-7(15)8(9,10)11/h4H,3H2,1-2H3,(H,12,15)/t4-/m0/s1
InChIKeyBMMOKCXZISDJCQ-BYPYZUCNSA-N
MW257.16 g/mol
LogP-0.23
Rot. Bonds4

About dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate

dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 14535230) has the molecular formula C8H10F3NO5 and a molecular weight of 257.16 g/mol. Its IUPAC name is dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID14535230
Molecular FormulaC8H10F3NO5
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Namedimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO5/c1-16-5(13)3-4(6(14)17-2)12-7(15)8(9,10)11/h4H,3H2,1-2H3,(H,12,15)/t4-/m0/s1
InChIKeyBMMOKCXZISDJCQ-BYPYZUCNSA-N
XLogP-0.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate (CID 14535230) is dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate is COC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is BMMOKCXZISDJCQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10F3NO5/c1-16-5(13)3-4(6(14)17-2)12-7(15)8(9,10)11/h4H,3H2,1-2H3,(H,12,15)/t4-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 257.16 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 14535230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).