methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate

C11H12BrF3N3O3+ — CID 7044215

IUPACmethyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@@](NC(C)=O)(Nc1ccc(Br)c[nH+]1)C(F)(F)F
InChIInChI=1S/C11H11BrF3N3O3/c1-6(19)17-10(9(20)21-2,11(13,14)15)18-8-4-3-7(12)5-16-8/h3-5H,1-2H3,(H,16,18)(H,17,19)/p+1/t10-/m1/s1
InChIKeyACTCWGQGGHXOAJ-SNVBAGLBSA-O
MW371.13 g/mol
LogP1.24
Rot. Bonds4

About methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate

methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate (PubChem CID 7044215) has the molecular formula C11H12BrF3N3O3+ and a molecular weight of 371.13 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate
PubChem CID7044215
Molecular FormulaC11H12BrF3N3O3+
Molecular Weight371.13 g/mol
Exact Mass370.00
IUPAC Namemethyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@@](NC(C)=O)(Nc1ccc(Br)c[nH+]1)C(F)(F)F
InChIInChI=1S/C11H11BrF3N3O3/c1-6(19)17-10(9(20)21-2,11(13,14)15)18-8-4-3-7(12)5-16-8/h3-5H,1-2H3,(H,16,18)(H,17,19)/p+1/t10-/m1/s1
InChIKeyACTCWGQGGHXOAJ-SNVBAGLBSA-O
XLogP1.24
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate (CID 7044215) is methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate is COC(=O)[C@@](NC(C)=O)(Nc1ccc(Br)c[nH+]1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is ACTCWGQGGHXOAJ-SNVBAGLBSA-O. The full InChI is InChI=1S/C11H11BrF3N3O3/c1-6(19)17-10(9(20)21-2,11(13,14)15)18-8-4-3-7(12)5-16-8/h3-5H,1-2H3,(H,16,18)(H,17,19)/p+1/t10-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate?
methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 371.13 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7044215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).