methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate

C9H14F3NO3 — CID 102282389

IUPACmethyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate
SMILESCOC(=O)[C@H](C)[C@](C)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(7(15)16-4)8(3,9(10,11)12)13-6(2)14/h5H,1-4H3,(H,13,14)/t5-,8-/m0/s1
InChIKeyBOWADPAPQRBEAW-XNCJUZBTSA-N
MW241.21 g/mol
LogP1.25
Rot. Bonds3

About methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate

methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate (PubChem CID 102282389) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate
PubChem CID102282389
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate
SMILESCOC(=O)[C@H](C)[C@](C)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-5(7(15)16-4)8(3,9(10,11)12)13-6(2)14/h5H,1-4H3,(H,13,14)/t5-,8-/m0/s1
InChIKeyBOWADPAPQRBEAW-XNCJUZBTSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate?
The IUPAC name of methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate (CID 102282389) is methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate.
What is the SMILES notation for methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate?
The canonical SMILES for methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate is COC(=O)[C@H](C)[C@](C)(NC(C)=O)C(F)(F)F.
What is the InChIKey of methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate?
The InChIKey is BOWADPAPQRBEAW-XNCJUZBTSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(7(15)16-4)8(3,9(10,11)12)13-6(2)14/h5H,1-4H3,(H,13,14)/t5-,8-/m0/s1.
What are the key properties of methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate?
methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate has a molecular weight of 241.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-acetamido-4,4,4-trifluoro-2,3-dimethylbutanoate is sourced from PubChem (CID 102282389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).