3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid

C10H10F3N3O5 — CID 79791458

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid
SMILESCn1c(C(=O)NC(C)(C(=O)O)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O5/c1-9(8(18)19,10(11,12)13)14-7(17)5-3-4-6(15(5)2)16(20)21/h3-4H,1-2H3,(H,14,17)(H,18,19)
InChIKeyHGTPUBMSXBXYPJ-UHFFFAOYSA-N
MW309.20 g/mol
LogP1.07
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 79791458) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid
PubChem CID79791458
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid
SMILESCn1c(C(=O)NC(C)(C(=O)O)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O5/c1-9(8(18)19,10(11,12)13)14-7(17)5-3-4-6(15(5)2)16(20)21/h3-4H,1-2H3,(H,14,17)(H,18,19)
InChIKeyHGTPUBMSXBXYPJ-UHFFFAOYSA-N
XLogP1.07
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid (CID 79791458) is 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid is Cn1c(C(=O)NC(C)(C(=O)O)C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is HGTPUBMSXBXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c1-9(8(18)19,10(11,12)13)14-7(17)5-3-4-6(15(5)2)16(20)21/h3-4H,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 309.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79791458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).