methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate

C6H10F3NO2 — CID 15487558

IUPACmethyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate
SMILESCN[C@@H](CC(F)(F)F)C(=O)OC
InChIInChI=1S/C6H10F3NO2/c1-10-4(5(11)12-2)3-6(7,8)9/h4,10H,3H2,1-2H3/t4-/m0/s1
InChIKeyRMDNSHGSMRDWMP-BYPYZUCNSA-N
MW185.14 g/mol
LogP0.70
Rot. Bonds3

About methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate

methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate (PubChem CID 15487558) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate
PubChem CID15487558
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Namemethyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate
SMILESCN[C@@H](CC(F)(F)F)C(=O)OC
InChIInChI=1S/C6H10F3NO2/c1-10-4(5(11)12-2)3-6(7,8)9/h4,10H,3H2,1-2H3/t4-/m0/s1
InChIKeyRMDNSHGSMRDWMP-BYPYZUCNSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(Methylamino)propanoic acid methyl ester
CID 11040900
Methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 44717559
Ethyl 2-(methylamino)butanoate
CID 59767891
Methyl 2-(methylamino)butanoate hydrochloride
CID 71299971
Methyl 2-amino-4,4-difluorobutanoate hydrochloride
CID 71757569
methyl (2S)-2-(methylamino)butanoate hydrochloride
CID 123133712
Methyl 4,4,4-trifluoro-2-(methylamino)butanoate hydrochloride
CID 155820558
Methyl 3-methyl-2-(methylamino)butanoate
CID 13819427
4,4,4-Trifluoro-2-(methylamino)butanoic acid
CID 90424280
L-2-Aminobutyric acid, N-methyl-, methyl ester
CID 20153586
Methyl 2-methyl-2-((2,2,2-trifluoroethyl)amino)propanoate
CID 60997980
Methyl 2-((2,2,2-trifluoroethyl)amino)propanoate
CID 60997983

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate?
The IUPAC name of methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate (CID 15487558) is methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate.
What is the SMILES notation for methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate?
The canonical SMILES for methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate is CN[C@@H](CC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate?
The InChIKey is RMDNSHGSMRDWMP-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-10-4(5(11)12-2)3-6(7,8)9/h4,10H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate?
methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate has a molecular weight of 185.14 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4,4-trifluoro-2-(methylamino)butanoate is sourced from PubChem (CID 15487558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).