[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate

C13H22F3NO3 — CID 102395286

IUPAC[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate
SMILESCCCC(=O)O[C@@](CC)(C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-6-8-9(18)20-12(7-2,13(14,15)16)10(19)17-11(3,4)5/h6-8H2,1-5H3,(H,17,19)/t12-/m0/s1
InChIKeyASJORVYAYCBZHO-LBPRGKRZSA-N
MW297.32 g/mol
LogP2.96
Rot. Bonds5

About [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate

[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate (PubChem CID 102395286) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate
PubChem CID102395286
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate
SMILESCCCC(=O)O[C@@](CC)(C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-6-8-9(18)20-12(7-2,13(14,15)16)10(19)17-11(3,4)5/h6-8H2,1-5H3,(H,17,19)/t12-/m0/s1
InChIKeyASJORVYAYCBZHO-LBPRGKRZSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate?
The IUPAC name of [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate (CID 102395286) is [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate.
What is the SMILES notation for [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate?
The canonical SMILES for [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate is CCCC(=O)O[C@@](CC)(C(=O)NC(C)(C)C)C(F)(F)F.
What is the InChIKey of [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate?
The InChIKey is ASJORVYAYCBZHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-6-8-9(18)20-12(7-2,13(14,15)16)10(19)17-11(3,4)5/h6-8H2,1-5H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate?
[(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate has a molecular weight of 297.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] butanoate is sourced from PubChem (CID 102395286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).