Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate

C₁₃H₂₃NO₃ — CID 10966669

About Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate

Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 10966669) has the molecular formula C₁₃H₂₃NO₃ and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
• PubChem CID: 10966669
• Molecular Formula: C₁₃H₂₃NO₃
• Molecular Weight: 241.33 g/mol
• Exact Mass: 241.17
• IUPAC Name: tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate
• SMILES: C=CCC1(CO)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-5-7-13(10-15)8-6-9-14(13)11(16)17-12(2,3)4/h5,15H,1,6-10H2,2-4H3
• InChIKey: HSFGAYNBAQCKHM-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.33
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate (CID 10966669) is tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1(CO)CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?

The InChIKey is HSFGAYNBAQCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-13(10-15)8-6-9-14(13)11(16)17-12(2,3)4/h5,15H,1,6-10H2,2-4H3.

What are the key properties of Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate?

Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-(hydroxymethyl)-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10966669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10966669 — identifiers, structure, computed properties (public domain)

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