methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate

C9H16F3NO3 — CID 82956754

IUPACmethyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
SMILESCOC(=O)C(C)(N)CCOCCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(13,7(14)15-2)3-5-16-6-4-9(10,11)12/h3-6,13H2,1-2H3
InChIKeyWUMBJTQNKOVGDL-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.24
Rot. Bonds6

About methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate

methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate (PubChem CID 82956754) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
PubChem CID82956754
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Namemethyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate
SMILESCOC(=O)C(C)(N)CCOCCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(13,7(14)15-2)3-5-16-6-4-9(10,11)12/h3-6,13H2,1-2H3
InChIKeyWUMBJTQNKOVGDL-UHFFFAOYSA-N
XLogP1.24
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.24
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

methyl 2-amino-3-(3,3-dimethylbutoxy)-2-methylpropanoate
CID 66226341
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
methyl 2-amino-2-methyl-6-(2-propoxyethoxy)hexanoate
CID 63686600
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
methyl 2-(aminomethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoate
CID 106487872
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
2-methyl-2-(methylamino)-6-(3,3,3-trifluoropropoxy)hexanamide
CID 82957965
methyl 2-amino-2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanoate
CID 81074648
2-amino-2-ethyl-5-(3,3,3-trifluoropropoxy)pentanoic acid
CID 106807151

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate (CID 82956754) is methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate is COC(=O)C(C)(N)CCOCCC(F)(F)F.
What is the InChIKey of methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate?
The InChIKey is WUMBJTQNKOVGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(13,7(14)15-2)3-5-16-6-4-9(10,11)12/h3-6,13H2,1-2H3.
What are the key properties of methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate?
methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate has a molecular weight of 243.22 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(3,3,3-trifluoropropoxy)butanoate is sourced from PubChem (CID 82956754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).