Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate

C₁₈H₂₁NO₅ — CID 174546588

About Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate

Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate (PubChem CID 174546588) has the molecular formula C₁₈H₂₁NO₅ and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
• PubChem CID: 174546588
• Molecular Formula: C₁₈H₂₁NO₅
• Molecular Weight: 331.37 g/mol
• Exact Mass: 331.14
• IUPAC Name: tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@]1(C)C(=O)CN(OCc2ccccc2)C1=C=O
• InChI: InChI=1S/C18H21NO5/c1-17(2,3)24-16(22)18(4)14(11-20)19(10-15(18)21)23-12-13-8-6-5-7-9-13/h5-9H,10,12H2,1-4H3/t18-/m0/s1
• InChIKey: ZKEIOXNEDZOEEA-SFHVURJKSA-N
• XLogP: 2.07
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.37
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?

The IUPAC name of Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate (CID 174546588) is tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate.

What is the SMILES notation for Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?

The canonical SMILES for Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@]1(C)C(=O)CN(OCc2ccccc2)C1=C=O.

What is the InChIKey of Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?

The InChIKey is ZKEIOXNEDZOEEA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO5/c1-17(2,3)24-16(22)18(4)14(11-20)19(10-15(18)21)23-12-13-8-6-5-7-9-13/h5-9H,10,12H2,1-4H3/t18-/m0/s1.

What are the key properties of Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?

Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate is sourced from PubChem (CID 174546588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174546588 — identifiers, structure, computed properties (public domain)

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