(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C₁₀H₁₇NO₃ — CID 131041800

About (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 131041800) has the molecular formula C₁₀H₁₇NO₃ and a molecular weight of 199.25 g/mol. Its IUPAC name is (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

• Compound Name: (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
• PubChem CID: 131041800
• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25 g/mol
• Exact Mass: 199.12
• IUPAC Name: (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
• SMILES: CCOC1C[C@H](CO)[C@H]2CCC(=O)N12
• InChI: InChI=1S/C10H17NO3/c1-2-14-10-5-7(6-12)8-3-4-9(13)11(8)10/h7-8,10,12H,2-6H2,1H3/t7-,8-,10?/m1/s1
• InChIKey: VQJQKCUTPXJXOS-SZBHIRRCSA-N
• XLogP: 0.35
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	199.25
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The IUPAC name of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 131041800) is (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

What is the SMILES notation for (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The canonical SMILES for (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCOC1C[C@H](CO)[C@H]2CCC(=O)N12.

What is the InChIKey of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

The InChIKey is VQJQKCUTPXJXOS-SZBHIRRCSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-14-10-5-7(6-12)8-3-4-9(13)11(8)10/h7-8,10,12H,2-6H2,1H3/t7-,8-,10?/m1/s1.

What are the key properties of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?

(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 131041800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131041800 — identifiers, structure, computed properties (public domain)

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