[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate

C16H20F3NO3 — CID 102395287

IUPAC[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate
SMILESCC[C@@](OC(=O)c1ccccc1)(C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-5-15(16(17,18)19,13(22)20-14(2,3)4)23-12(21)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3,(H,20,22)/t15-/m1/s1
InChIKeyKEPROWZEULECEV-OAHLLOKOSA-N
MW331.33 g/mol
LogP3.47
Rot. Bonds4

About [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate

[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate (PubChem CID 102395287) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate
PubChem CID102395287
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate
SMILESCC[C@@](OC(=O)c1ccccc1)(C(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-5-15(16(17,18)19,13(22)20-14(2,3)4)23-12(21)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3,(H,20,22)/t15-/m1/s1
InChIKeyKEPROWZEULECEV-OAHLLOKOSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate?
The IUPAC name of [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate (CID 102395287) is [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate.
What is the SMILES notation for [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate?
The canonical SMILES for [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate is CC[C@@](OC(=O)c1ccccc1)(C(=O)NC(C)(C)C)C(F)(F)F.
What is the InChIKey of [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate?
The InChIKey is KEPROWZEULECEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-5-15(16(17,18)19,13(22)20-14(2,3)4)23-12(21)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3,(H,20,22)/t15-/m1/s1.
What are the key properties of [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate?
[(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate has a molecular weight of 331.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(tert-butylcarbamoyl)-1,1,1-trifluorobutan-2-yl] benzoate is sourced from PubChem (CID 102395287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).