1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

C₁₅H₁₇NO₆ — CID 56666863

About 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 56666863) has the molecular formula C₁₅H₁₇NO₆ and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 56666863
• Molecular Formula: C₁₅H₁₇NO₆
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.11
• IUPAC Name: 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)OCOC(=O)c1ccccc1
• InChI: InChI=1S/C15H17NO6/c1-20-14(18)12-8-5-9-16(12)15(19)22-10-21-13(17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
• InChIKey: INVQIRMQMPCLIP-LBPRGKRZSA-N
• XLogP: 1.57
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.30
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 56666863) is 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)OCOC(=O)c1ccccc1.

What is the InChIKey of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is INVQIRMQMPCLIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO6/c1-20-14(18)12-8-5-9-16(12)15(19)22-10-21-13(17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.

What are the key properties of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 307.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 56666863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56666863 — identifiers, structure, computed properties (public domain)

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