5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid

C12H18N2O4 — CID 113483116

IUPAC5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)COC(C)(C)C)c(C(=O)O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-7-5-8(10(13-7)11(16)17)14-9(15)6-18-12(2,3)4/h5,13H,6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyXBWZUQRXHSEGTL-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.77
Rot. Bonds4

About 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid

5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid (PubChem CID 113483116) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid
PubChem CID113483116
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)COC(C)(C)C)c(C(=O)O)[nH]1
InChIInChI=1S/C12H18N2O4/c1-7-5-8(10(13-7)11(16)17)14-9(15)6-18-12(2,3)4/h5,13H,6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyXBWZUQRXHSEGTL-UHFFFAOYSA-N
XLogP1.77
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid (CID 113483116) is 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid is Cc1cc(NC(=O)COC(C)(C)C)c(C(=O)O)[nH]1.
What is the InChIKey of 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is XBWZUQRXHSEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-5-8(10(13-7)11(16)17)14-9(15)6-18-12(2,3)4/h5,13H,6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid?
5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).