methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C6H8F3NO3 — CID 14389996

IUPACmethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)/t3-/m0/s1
InChIKeyJMVPNAUEPQEDJW-VKHMYHEASA-N
MW199.13 g/mol
LogP0.23
Rot. Bonds2

About methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 14389996) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID14389996
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)/t3-/m0/s1
InChIKeyJMVPNAUEPQEDJW-VKHMYHEASA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 14389996) is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JMVPNAUEPQEDJW-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)/t3-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 199.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 14389996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).