methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate

C9H15F3N2O3 — CID 79805889

IUPACmethyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-8(13,9(10,11)12)7(16)14-5-3-4-6(15)17-2/h3-5,13H2,1-2H3,(H,14,16)
InChIKeyAAFNBNKNATULIF-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.34
Rot. Bonds5

About methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate

methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate (PubChem CID 79805889) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate
PubChem CID79805889
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-8(13,9(10,11)12)7(16)14-5-3-4-6(15)17-2/h3-5,13H2,1-2H3,(H,14,16)
InChIKeyAAFNBNKNATULIF-UHFFFAOYSA-N
XLogP0.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
methyl 4-[(2-amino-2-ethylbutanoyl)amino]butanoate
CID 79815089
2-amino-3,3,3-trifluoro-2-methyl-N-pentylpropanamide
CID 79796676
2-amino-3,3,3-trifluoro-2-methyl-N-propylpropanamide
CID 79789702
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 4-(2-methylbutan-2-yloxycarbonylamino)butanoate
CID 90076099
methyl 3-[(3-amino-2,2-dimethylpropanoyl)amino]propanoate
CID 81489476
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
methyl 4-(1,1-difluoroethoxy)butanoate
CID 118261321
prop-2-enyl 4-(2,2-dimethylpropanoylamino)butanoate
CID 78838677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate (CID 79805889) is methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate is COC(=O)CCCNC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate?
The InChIKey is AAFNBNKNATULIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-8(13,9(10,11)12)7(16)14-5-3-4-6(15)17-2/h3-5,13H2,1-2H3,(H,14,16).
What are the key properties of methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate?
methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate has a molecular weight of 256.22 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]butanoate is sourced from PubChem (CID 79805889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).