3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid

C11H11F3N2O4 — CID 121409843

IUPAC3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c[nH]c1C(=O)O
InChIInChI=1S/C11H11F3N2O4/c1-4-6(3-15-7(4)10(19)20)8(17)9(18)16-5(2)11(12,13)14/h3,5,15H,1-2H3,(H,16,18)(H,19,20)/t5-/m1/s1
InChIKeyAQHZTTBMQUZZLG-RXMQYKEDSA-N
MW292.21 g/mol
LogP1.27
Rot. Bonds4

About 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid

3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 121409843) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid
PubChem CID121409843
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c[nH]c1C(=O)O
InChIInChI=1S/C11H11F3N2O4/c1-4-6(3-15-7(4)10(19)20)8(17)9(18)16-5(2)11(12,13)14/h3,5,15H,1-2H3,(H,16,18)(H,19,20)/t5-/m1/s1
InChIKeyAQHZTTBMQUZZLG-RXMQYKEDSA-N
XLogP1.27
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid (CID 121409843) is 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid is Cc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c[nH]c1C(=O)O.
What is the InChIKey of 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is AQHZTTBMQUZZLG-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-4-6(3-15-7(4)10(19)20)8(17)9(18)16-5(2)11(12,13)14/h3,5,15H,1-2H3,(H,16,18)(H,19,20)/t5-/m1/s1.
What are the key properties of 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid?
3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 292.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 121409843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).