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

C8H7F6NO5 — CID 134916413

IUPACmethyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILES[2H][C@@H](OC(=O)C(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H7F6NO5/c1-19-4(16)3(15-5(17)7(9,10)11)2-20-6(18)8(12,13)14/h3H,2H2,1H3,(H,15,17)/t3-/m0/s1/i2D/t2-,3+/m1
InChIKeyIUYORTRXECRIMT-HNBLPYGRSA-N
MW312.14 g/mol
LogP0.31
Rot. Bonds4

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

methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 134916413) has the molecular formula C8H7F6NO5 and a molecular weight of 312.14 g/mol. Its IUPAC name is methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID134916413
Molecular FormulaC8H7F6NO5
Molecular Weight312.14 g/mol
Exact Mass312.03
IUPAC Namemethyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILES[2H][C@@H](OC(=O)C(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H7F6NO5/c1-19-4(16)3(15-5(17)7(9,10)11)2-20-6(18)8(12,13)14/h3H,2H2,1H3,(H,15,17)/t3-/m0/s1/i2D/t2-,3+/m1
InChIKeyIUYORTRXECRIMT-HNBLPYGRSA-N
XLogP0.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
trimethylsilyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 553576
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040
methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 588835
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20640802
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 134916413) is methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate is [2H][C@@H](OC(=O)C(F)(F)F)[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is IUYORTRXECRIMT-HNBLPYGRSA-N. The full InChI is InChI=1S/C8H7F6NO5/c1-19-4(16)3(15-5(17)7(9,10)11)2-20-6(18)8(12,13)14/h3H,2H2,1H3,(H,15,17)/t3-/m0/s1/i2D/t2-,3+/m1.
What are the key properties of methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate?
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 312.14 g/mol, XLogP of 0.31, 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-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 134916413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).