methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C8H10F3NO5 — CID 134916272

IUPACmethyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILES[2H][C@@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO5/c1-4(13)17-3-5(6(14)16-2)12-7(15)8(9,10)11/h5H,3H2,1-2H3,(H,12,15)/t5-/m0/s1/i3D/t3-,5+/m1
InChIKeyGHPSJBXVBVJVPT-KNAXMVBOSA-N
MW258.17 g/mol
LogP-0.23
Rot. Bonds4

About methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 134916272) has the molecular formula C8H10F3NO5 and a molecular weight of 258.17 g/mol. Its IUPAC name is methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID134916272
Molecular FormulaC8H10F3NO5
Molecular Weight258.17 g/mol
Exact Mass258.06
IUPAC Namemethyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILES[2H][C@@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO5/c1-4(13)17-3-5(6(14)16-2)12-7(15)8(9,10)11/h5H,3H2,1-2H3,(H,12,15)/t5-/m0/s1/i3D/t3-,5+/m1
InChIKeyGHPSJBXVBVJVPT-KNAXMVBOSA-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 ≤ 500258.17
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 methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 134916272) is methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate is [2H][C@@H](OC(C)=O)[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is GHPSJBXVBVJVPT-KNAXMVBOSA-N. The full InChI is InChI=1S/C8H10F3NO5/c1-4(13)17-3-5(6(14)16-2)12-7(15)8(9,10)11/h5H,3H2,1-2H3,(H,12,15)/t5-/m0/s1/i3D/t3-,5+/m1.
What are the key properties of methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 258.17 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 methyl (2S,3R)-3-acetyloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 134916272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).