butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C12H18F3NO5 — CID 539848

IUPACbutan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)OC(C)=O
InChIInChI=1S/C12H18F3NO5/c1-5-6(2)20-10(18)9(7(3)21-8(4)17)16-11(19)12(13,14)15/h6-7,9H,5H2,1-4H3,(H,16,19)
InChIKeyZNHZJPBRJCBQJS-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.33
Rot. Bonds6

About butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 539848) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID539848
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC Namebutan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)OC(C)=O
InChIInChI=1S/C12H18F3NO5/c1-5-6(2)20-10(18)9(7(3)21-8(4)17)16-11(19)12(13,14)15/h6-7,9H,5H2,1-4H3,(H,16,19)
InChIKeyZNHZJPBRJCBQJS-UHFFFAOYSA-N
XLogP1.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 539848) is butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCC(C)OC(=O)C(NC(=O)C(F)(F)F)C(C)OC(C)=O.
What is the InChIKey of butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is ZNHZJPBRJCBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-5-6(2)20-10(18)9(7(3)21-8(4)17)16-11(19)12(13,14)15/h6-7,9H,5H2,1-4H3,(H,16,19).
What are the key properties of butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 313.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-acetyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 539848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).