methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate

C13H22F3NO2 — CID 118176171

IUPACmethyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
SMILESC=CC(C)(C)[C@H](N[C@H](C(=O)OC)C(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-7-12(4,5)11(13(14,15)16)17-9(8(2)3)10(18)19-6/h7-9,11,17H,1H2,2-6H3/t9-,11-/m0/s1
InChIKeyURAZVYBPRWBBEI-ONGXEEELSA-N
MW281.32 g/mol
LogP2.92
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate (PubChem CID 118176171) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
PubChem CID118176171
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate
SMILESC=CC(C)(C)[C@H](N[C@H](C(=O)OC)C(C)C)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-7-12(4,5)11(13(14,15)16)17-9(8(2)3)10(18)19-6/h7-9,11,17H,1H2,2-6H3/t9-,11-/m0/s1
InChIKeyURAZVYBPRWBBEI-ONGXEEELSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate (CID 118176171) is methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate is C=CC(C)(C)[C@H](N[C@H](C(=O)OC)C(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate?
The InChIKey is URAZVYBPRWBBEI-ONGXEEELSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-7-12(4,5)11(13(14,15)16)17-9(8(2)3)10(18)19-6/h7-9,11,17H,1H2,2-6H3/t9-,11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate has a molecular weight of 281.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]butanoate is sourced from PubChem (CID 118176171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).