2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate

C8H14F3NO2 — CID 15170731

IUPAC2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](N)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-7(2,3)5(12)6(13)14-4-8(9,10)11/h5H,4,12H2,1-3H3/t5-/m1/s1
InChIKeyMQEXKWWMTUTKDK-RXMQYKEDSA-N
MW213.20 g/mol
LogP1.47
Rot. Bonds2

About 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate

2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 15170731) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
PubChem CID15170731
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@H](N)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-7(2,3)5(12)6(13)14-4-8(9,10)11/h5H,4,12H2,1-3H3/t5-/m1/s1
InChIKeyMQEXKWWMTUTKDK-RXMQYKEDSA-N
XLogP1.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
CID 66226213
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
CID 88550832
2-amino-3,3-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 76988357
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085
2-(2-methylpropoxy)ethyl (2R)-2-amino-3,3-dimethylbutanoate
CID 106448215
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate (CID 15170731) is 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate is CC(C)(C)[C@H](N)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate?
The InChIKey is MQEXKWWMTUTKDK-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-7(2,3)5(12)6(13)14-4-8(9,10)11/h5H,4,12H2,1-3H3/t5-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate?
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 213.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 15170731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).