ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate

C11H18F3NO4 — CID 40526838

IUPACethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
SMILESCCOC(=O)[C@](NC(C)=O)(OCC(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-5-18-9(17)10(11(12,13)14,15-8(4)16)19-6-7(2)3/h7H,5-6H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyTUPXOJSCTRSUPP-JTQLQIEISA-N
MW285.26 g/mol
LogP1.62
Rot. Bonds6

About ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate

ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate (PubChem CID 40526838) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
PubChem CID40526838
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Nameethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate
SMILESCCOC(=O)[C@](NC(C)=O)(OCC(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-5-18-9(17)10(11(12,13)14,15-8(4)16)19-6-7(2)3/h7H,5-6H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyTUPXOJSCTRSUPP-JTQLQIEISA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-hydroxypropanoate
CID 7037438
ethyl (2S)-2-acetamido-2-ethyl-4-methylpentanoate
CID 12042577
ethyl 2,2-difluoro-3-(2-methylpropoxy)propanoate
CID 165462467
ethyl (2S)-2-acetamido-2-ethyl-3-methylbutanoate
CID 101214772
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 2-chloro-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 546073
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl 2-[(4-chlorophenyl)carbamoylamino]-2-ethoxy-3,3,3-trifluoropropanoate
CID 3811515
ethyl 2-acetamido-3,3,3-trifluoro-2-(2-methoxyethylamino)propanoate
CID 3816115
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate (CID 40526838) is ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate is CCOC(=O)[C@](NC(C)=O)(OCC(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate?
The InChIKey is TUPXOJSCTRSUPP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-5-18-9(17)10(11(12,13)14,15-8(4)16)19-6-7(2)3/h7H,5-6H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate?
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate has a molecular weight of 285.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(2-methylpropoxy)propanoate is sourced from PubChem (CID 40526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).