tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

C11H19F3N2O3 — CID 87869707

IUPACtert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O3/c1-5-7(8(17)15-6-11(12,13)14)16(9(18)19)10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyZUEKIMYSWWNWJA-ZETCQYMHSA-N
MW284.28 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid

tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (PubChem CID 87869707) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
PubChem CID87869707
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Nametert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
SMILESCC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O3/c1-5-7(8(17)15-6-11(12,13)14)16(9(18)19)10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyZUEKIMYSWWNWJA-ZETCQYMHSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid (CID 87869707) is tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is CC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
The InChIKey is ZUEKIMYSWWNWJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-5-7(8(17)15-6-11(12,13)14)16(9(18)19)10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid has a molecular weight of 284.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 87869707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).