[(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

C8H13F3N2O3 — CID 140533196

IUPAC[(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@H](OC(=O)C(F)(F)F)C(=O)N(C)CN
InChIInChI=1S/C8H13F3N2O3/c1-3-5(6(14)13(2)4-12)16-7(15)8(9,10)11/h5H,3-4,12H2,1-2H3/t5-/m0/s1
InChIKeyWXQIJCHGMXNLRC-YFKPBYRVSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds4

About [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140533196) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
PubChem CID140533196
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name[(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@H](OC(=O)C(F)(F)F)C(=O)N(C)CN
InChIInChI=1S/C8H13F3N2O3/c1-3-5(6(14)13(2)4-12)16-7(15)8(9,10)11/h5H,3-4,12H2,1-2H3/t5-/m0/s1
InChIKeyWXQIJCHGMXNLRC-YFKPBYRVSA-N
XLogP0.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
1-(diethylamino)ethyl 2,2,2-trifluoroacetate
CID 141198748
dipropoxymethyl 2,2,2-trifluoroacetate
CID 87157146
4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
CID 137480317
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
N-(3-amino-2,2-dimethylpropyl)-2-cyclopentyloxy-N-methylbutanamide
CID 119653436
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate (CID 140533196) is [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is CC[C@H](OC(=O)C(F)(F)F)C(=O)N(C)CN.
What is the InChIKey of [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is WXQIJCHGMXNLRC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-3-5(6(14)13(2)4-12)16-7(15)8(9,10)11/h5H,3-4,12H2,1-2H3/t5-/m0/s1.
What are the key properties of [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 242.20 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[aminomethyl(methyl)amino]-1-oxobutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140533196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).