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

C10H17F3N2O3 — CID 87869836

IUPACtert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17F3N2O3/c1-6(7(16)14-5-10(11,12)13)15(8(17)18)9(2,3)4/h6H,5H2,1-4H3,(H,14,16)(H,17,18)/t6-/m0/s1
InChIKeyHKHODVIOJIAVKD-LURJTMIESA-N
MW270.25 g/mol
LogP1.83
Rot. Bonds3

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

tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 87869836) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID87869836
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Nametert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17F3N2O3/c1-6(7(16)14-5-10(11,12)13)15(8(17)18)9(2,3)4/h6H,5H2,1-4H3,(H,14,16)(H,17,18)/t6-/m0/s1
InChIKeyHKHODVIOJIAVKD-LURJTMIESA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.83
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)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 87869836) is tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is C[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)propan-2-yl]carbamic acid?
The InChIKey is HKHODVIOJIAVKD-LURJTMIESA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-6(7(16)14-5-10(11,12)13)15(8(17)18)9(2,3)4/h6H,5H2,1-4H3,(H,14,16)(H,17,18)/t6-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 270.25 g/mol, XLogP of 1.83, 3 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)propan-2-yl]carbamic acid is sourced from PubChem (CID 87869836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).