butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

C10H16F3NO3 — CID 22217128

IUPACbutan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)[C@H](C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-5-6(2)17-8(15)7(3)14(4)9(16)10(11,12)13/h6-7H,5H2,1-4H3/t6?,7-/m0/s1
InChIKeyGNTMUMOHDNEZIA-MLWJPKLSSA-N
MW255.24 g/mol
LogP1.74
Rot. Bonds4

About butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 22217128) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID22217128
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCC(C)OC(=O)[C@H](C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-5-6(2)17-8(15)7(3)14(4)9(16)10(11,12)13/h6-7H,5H2,1-4H3/t6?,7-/m0/s1
InChIKeyGNTMUMOHDNEZIA-MLWJPKLSSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 22217128) is butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is CCC(C)OC(=O)[C@H](C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is GNTMUMOHDNEZIA-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-5-6(2)17-8(15)7(3)14(4)9(16)10(11,12)13/h6-7H,5H2,1-4H3/t6?,7-/m0/s1.
What are the key properties of butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 22217128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).