tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

C11H19F3N2O4 — CID 87869764

IUPACtert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCOC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O4/c1-10(2,3)16(9(18)19)7(5-20-4)8(17)15-6-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyPYYKQNASQCJVBH-ZETCQYMHSA-N
MW300.28 g/mol
LogP1.46
Rot. Bonds5

About tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 87869764) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID87869764
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Nametert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCOC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H19F3N2O4/c1-10(2,3)16(9(18)19)7(5-20-4)8(17)15-6-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyPYYKQNASQCJVBH-ZETCQYMHSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 53688894
(3S)-N,N-dimethylmorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67429832
alpha,alpha-Dimethylglycyl L-valine methyl ester trifluoroacetate
CID 86671347
Glycyl-alanyl-glycine Methyl Ester Trifluoroacetate
CID 86735587
H-Gly-Ser-Ser(Tfa)(Tfa)-OH
CID 87378674
alpha,alpha-Dimethylglycyl alpha,alpha-Dimethylglycyl O-Propynyl-L-Seryl alpha,alpha-Dimethylglycine Methyl Ester Trifluoroacetate
CID 87403310
O-Propynyl L-Seryl alpha,alpha-Dimethylglycine Methyl Ester Trifluoroacetate
CID 87404217
Methyl 2-[2-[(2-aminoacetyl)amino]propanoylamino]acetate;2,2,2-trifluoroacetic acid
CID 88813030
Methyl 2-(2-aminopropanoylamino)acetate;2,2,2-trifluoroacetic acid
CID 88813773
Alanyl-glycine Methyl Ester Trifluoroacetate
CID 88813774
[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 89258355
Boc-Ser(CHF2)-Ser(Me)-OH
CID 90040807

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 87869764) is tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is COC[C@@H](C(=O)NCC(F)(F)F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is PYYKQNASQCJVBH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-10(2,3)16(9(18)19)7(5-20-4)8(17)15-6-11(12,13)14/h7H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 300.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 87869764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).