tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine

C15H22F6N6O5 — CID 158763677

IUPACtert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESC[C@@H](N)c1nnc(C(F)(F)F)o1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4.C5H6F3N3O/c1-5(14-8(19)20-9(2,3)4)6(17)15-16-7(18)10(11,12)13;1-2(9)3-10-11-4(12-3)5(6,7)8/h5H,1-4H3,(H,14,19)(H,15,17)(H,16,18);2H,9H2,1H3/t5-;2-/m11/s1
InChIKeyIOZKAWXKQLDRME-BHXHKMGBSA-N
MW480.37 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine

tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 158763677) has the molecular formula C15H22F6N6O5 and a molecular weight of 480.37 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID158763677
Molecular FormulaC15H22F6N6O5
Molecular Weight480.37 g/mol
Exact Mass480.16
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESC[C@@H](N)c1nnc(C(F)(F)F)o1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4.C5H6F3N3O/c1-5(14-8(19)20-9(2,3)4)6(17)15-16-7(18)10(11,12)13;1-2(9)3-10-11-4(12-3)5(6,7)8/h5H,1-4H3,(H,14,19)(H,15,17)(H,16,18);2H,9H2,1H3/t5-;2-/m11/s1
InChIKeyIOZKAWXKQLDRME-BHXHKMGBSA-N
XLogP1.72
TPSA161.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate
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[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid
CID 90425869
tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
2-sulfanylpropan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 141480656
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2R)-1-oxo-1-(2-pyrimidin-2-ylhydrazinyl)propan-2-yl]carbamate
CID 47451667
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 158763677) is tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine is C[C@@H](N)c1nnc(C(F)(F)F)o1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is IOZKAWXKQLDRME-BHXHKMGBSA-N. The full InChI is InChI=1S/C10H16F3N3O4.C5H6F3N3O/c1-5(14-8(19)20-9(2,3)4)6(17)15-16-7(18)10(11,12)13;1-2(9)3-10-11-4(12-3)5(6,7)8/h5H,1-4H3,(H,14,19)(H,15,17)(H,16,18);2H,9H2,1H3/t5-;2-/m11/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine?
tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 480.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate;(1R)-1-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 158763677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).