pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C12H20F3NO3 — CID 22217381

IUPACpentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-7-8(3)19-10(18)11(4,6-2)16-9(17)12(13,14)15/h8H,5-7H2,1-4H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyXAHMPTALXLIVIU-LYNSQETBSA-N
MW283.29 g/mol
LogP2.57
Rot. Bonds6

About pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22217381) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namepentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID22217381
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namepentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-7-8(3)19-10(18)11(4,6-2)16-9(17)12(13,14)15/h8H,5-7H2,1-4H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyXAHMPTALXLIVIU-LYNSQETBSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 22217381) is pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F.
What is the InChIKey of pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is XAHMPTALXLIVIU-LYNSQETBSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-7-8(3)19-10(18)11(4,6-2)16-9(17)12(13,14)15/h8H,5-7H2,1-4H3,(H,16,17)/t8?,11-/m0/s1.
What are the key properties of pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 22217381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).