5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid

C12H19NO5 — CID 155858778

IUPAC5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid
SMILESCOCC1(C(=O)O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-7-5-6-12(13,8-17-4)9(14)15/h5-6H,7-8H2,1-4H3,(H,14,15)
InChIKeyMBWJXBFSWLEKBO-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.26
Rot. Bonds3

About 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid

5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid (PubChem CID 155858778) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid
PubChem CID155858778
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid
SMILESCOCC1(C(=O)O)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-7-5-6-12(13,8-17-4)9(14)15/h5-6H,7-8H2,1-4H3,(H,14,15)
InChIKeyMBWJXBFSWLEKBO-UHFFFAOYSA-N
XLogP1.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid (CID 155858778) is 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid is COCC1(C(=O)O)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
The InChIKey is MBWJXBFSWLEKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-11(2,3)18-10(16)13-7-5-6-12(13,8-17-4)9(14)15/h5-6H,7-8H2,1-4H3,(H,14,15).
What are the key properties of 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid?
5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 155858778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).