methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate

C12H22F3NO3 — CID 82959086

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate
SMILESCOC(=O)C(C)(CCOCCC(F)(F)F)NC(C)C
InChIInChI=1S/C12H22F3NO3/c1-9(2)16-11(3,10(17)18-4)5-7-19-8-6-12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyFZIRYAXBSDZIPA-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.28
Rot. Bonds8

About methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate

methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate (PubChem CID 82959086) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate
PubChem CID82959086
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate
SMILESCOC(=O)C(C)(CCOCCC(F)(F)F)NC(C)C
InChIInChI=1S/C12H22F3NO3/c1-9(2)16-11(3,10(17)18-4)5-7-19-8-6-12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyFZIRYAXBSDZIPA-UHFFFAOYSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

L-Valine, N-(trifluoroacetyl)-, butyl ester
CID 13783313
Methyl 2-(oxetan-3-yl)-2-((2,2,2-trifluoroethyl)amino)acetate
CID 137943345
N-Trifluoroacetyl-n-butyl ester of valine
CID 519002
Methyl 3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 61325175
Methyl 2-(3,3-dimethylbutylamino)-2-(trifluoromethyl)butanoate
CID 87269651
Ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
CID 87277308
Bis(2,2-difluoroethyl) 2-(methylamino)butanedioate
CID 89141519
methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 90433862
[2-Methyl-2-(2,2,2-trifluoroethylamino)propyl] 2,2-dimethylbutanoate
CID 121308748
Ethyl 4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 166516966
ethyl (3R)-3-fluoro-2-methyl-2-(methylamino)butanoate
CID 173879310
Methyl 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoate
CID 43452296

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate (CID 82959086) is methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate is COC(=O)C(C)(CCOCCC(F)(F)F)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate?
The InChIKey is FZIRYAXBSDZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-9(2)16-11(3,10(17)18-4)5-7-19-8-6-12(13,14)15/h9,16H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate?
methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate has a molecular weight of 285.31 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propan-2-ylamino)-4-(3,3,3-trifluoropropoxy)butanoate is sourced from PubChem (CID 82959086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).