methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C11H10F6N2O3 — CID 7023856

IUPACmethyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@@](NC(=O)C(F)(F)F)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20)/t9-/m0/s1
InChIKeyRLSGRZCASNIBRZ-VIFPVBQESA-N
MW332.20 g/mol
LogP1.63
Rot. Bonds3

About methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 7023856) has the molecular formula C11H10F6N2O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID7023856
Molecular FormulaC11H10F6N2O3
Molecular Weight332.20 g/mol
Exact Mass332.06
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@@](NC(=O)C(F)(F)F)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20)/t9-/m0/s1
InChIKeyRLSGRZCASNIBRZ-VIFPVBQESA-N
XLogP1.63
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 7023856) is methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@@](NC(=O)C(F)(F)F)(c1cccn1C)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RLSGRZCASNIBRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20)/t9-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 332.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 7023856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).