Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate

C₁₂H₂₁NO₄ — CID 155970431

About Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate

Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate (PubChem CID 155970431) has the molecular formula C₁₂H₂₁NO₄ and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate
• PubChem CID: 155970431
• Molecular Formula: C₁₂H₂₁NO₄
• Molecular Weight: 243.30 g/mol
• Exact Mass: 243.15
• IUPAC Name: tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate
• SMILES: COCC1(CO)C=CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-5-6-12(13,8-14)9-16-4/h5-6,14H,7-9H2,1-4H3
• InChIKey: HXSFHYOULUQHLK-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.30
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?

The IUPAC name of Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate (CID 155970431) is tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate.

What is the SMILES notation for Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?

The canonical SMILES for Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate is COCC1(CO)C=CCN1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?

The InChIKey is HXSFHYOULUQHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-7-5-6-12(13,8-14)9-16-4/h5-6,14H,7-9H2,1-4H3.

What are the key properties of Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate?

Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-(hydroxymethyl)-5-(methoxymethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 155970431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155970431 — identifiers, structure, computed properties (public domain)

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