Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C₁₈H₂₇NO₆S — CID 153407398

About Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 153407398) has the molecular formula C₁₈H₂₇NO₆S and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 153407398
• Molecular Formula: C₁₈H₂₇NO₆S
• Molecular Weight: 385.48 g/mol
• Exact Mass: 385.16
• IUPAC Name: tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
• SMILES: COc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2COS(C)(=O)=O)cc1
• InChI: InChI=1S/C18H27NO6S/c1-18(2,3)25-17(20)19-10-14(12-24-26(5,21)22)16(11-19)13-6-8-15(23-4)9-7-13/h6-9,14,16H,10-12H2,1-5H3/t14-,16-/m1/s1
• InChIKey: KAARZIVHZCBKMC-GDBMZVCRSA-N
• XLogP: 2.62
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.48
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 153407398) is tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is COc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2COS(C)(=O)=O)cc1.

What is the InChIKey of Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is KAARZIVHZCBKMC-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-18(2,3)25-17(20)19-10-14(12-24-26(5,21)22)16(11-19)13-6-8-15(23-4)9-7-13/h6-9,14,16H,10-12H2,1-5H3/t14-,16-/m1/s1.

What are the key properties of Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3S,4R)-3-(4-methoxyphenyl)-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 153407398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153407398 — identifiers, structure, computed properties (public domain)

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