tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate

C12H20F3NO3 — CID 152951256

IUPACtert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
SMILESCC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-8(6-9(17)19-11(2,3)4)10(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyUOTHNUPXNARDNN-QMMMGPOBSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate

tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate (PubChem CID 152951256) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
PubChem CID152951256
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
SMILESCC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-8(6-9(17)19-11(2,3)4)10(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m0/s1
InChIKeyUOTHNUPXNARDNN-QMMMGPOBSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
The IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate (CID 152951256) is tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
The canonical SMILES for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate is CC[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
The InChIKey is UOTHNUPXNARDNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-8(6-9(17)19-11(2,3)4)10(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate is sourced from PubChem (CID 152951256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).