methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate

C9H14F3NO2 — CID 122203369

IUPACmethyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(2)4-7(8(14)15-3)13-5-9(10,11)12/h5-7H,4H2,1-3H3/b13-5+/t7-/m0/s1
InChIKeyXLDVYHVSGDWMMU-PBUYIFKYSA-N
MW225.21 g/mol
LogP2.21
Rot. Bonds4

About methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate

methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate (PubChem CID 122203369) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
PubChem CID122203369
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(2)4-7(8(14)15-3)13-5-9(10,11)12/h5-7H,4H2,1-3H3/b13-5+/t7-/m0/s1
InChIKeyXLDVYHVSGDWMMU-PBUYIFKYSA-N
XLogP2.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(S)-2-((E)-2,2,2-Trifluoroethylideneamino)-3-methylbutyric acid methyl ester
CID 86706054
Methyl (2S,3S)-3-methyl-2-{[(1E)-2,2,2-trifluoroethylidene]amino}pentanoate
CID 122203370
methyl (2R)-3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
CID 118175703
Methyl 3-methyl-2-(2,2,2-trifluoroethylideneamino)butanoate
CID 123814865
Methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate
CID 11031959
4-butan-2-yl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853171
4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853172
2-Methylpropyl 2-(ethylideneamino)-4-methylpentanoate
CID 91081013
methyl 4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 123973657
methyl (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
CID 10856827
methyl (2S)-2-(butylideneamino)-4-methylpentanoate
CID 24805671
Methyl N-methylidene-L-leucinate
CID 45082215

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate (CID 122203369) is methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate is COC(=O)[C@H](CC(C)C)/N=C/C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate?
The InChIKey is XLDVYHVSGDWMMU-PBUYIFKYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(2)4-7(8(14)15-3)13-5-9(10,11)12/h5-7H,4H2,1-3H3/b13-5+/t7-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate?
methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate has a molecular weight of 225.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate is sourced from PubChem (CID 122203369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).