butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate

C12H15F6NO5 — CID 90473703

IUPACbutan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
SMILESCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(=O)C(F)(F)F
InChIInChI=1S/C12H15F6NO5/c1-4-5(2)23-8(20)7(19-9(21)11(13,14)15)6(3)24-10(22)12(16,17)18/h5-7H,4H2,1-3H3,(H,19,21)/t5?,6-,7+/m1/s1
InChIKeyKXSDXODAASYPAD-FWPZAIACSA-N
MW367.24 g/mol
LogP1.87
Rot. Bonds6

About butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate

butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate (PubChem CID 90473703) has the molecular formula C12H15F6NO5 and a molecular weight of 367.24 g/mol. Its IUPAC name is butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate.

Molecular Properties

Compound Namebutan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
PubChem CID90473703
Molecular FormulaC12H15F6NO5
Molecular Weight367.24 g/mol
Exact Mass367.09
IUPAC Namebutan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
SMILESCCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(=O)C(F)(F)F
InChIInChI=1S/C12H15F6NO5/c1-4-5(2)23-8(20)7(19-9(21)11(13,14)15)6(3)24-10(22)12(16,17)18/h5-7H,4H2,1-3H3,(H,19,21)/t5?,6-,7+/m1/s1
InChIKeyKXSDXODAASYPAD-FWPZAIACSA-N
XLogP1.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate with MolForge

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Related Compounds

butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 546510
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794
butan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597709
propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 6430285
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 545467
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
methyl (3S,4R,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748076
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58583629
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 544422
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The IUPAC name of butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate (CID 90473703) is butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate.
What is the SMILES notation for butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The canonical SMILES for butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate is CCC(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The InChIKey is KXSDXODAASYPAD-FWPZAIACSA-N. The full InChI is InChI=1S/C12H15F6NO5/c1-4-5(2)23-8(20)7(19-9(21)11(13,14)15)6(3)24-10(22)12(16,17)18/h5-7H,4H2,1-3H3,(H,19,21)/t5?,6-,7+/m1/s1.
What are the key properties of butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate has a molecular weight of 367.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate is sourced from PubChem (CID 90473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).