tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C19H26ClFN2O7S — CID 86673839

About tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 86673839) has the molecular formula C19H26ClFN2O7S and a molecular weight of 480.94 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 86673839
• Molecular Formula: C19H26ClFN2O7S
• Molecular Weight: 480.94 g/mol
• Exact Mass: 480.11
• IUPAC Name: tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@](O)(COS(C)(=O)=O)C[C@H]1C(=O)NCc1cccc(Cl)c1F
• InChI: InChI=1S/C19H26ClFN2O7S/c1-18(2,3)30-17(25)23-10-19(26,11-29-31(4,27)28)8-14(23)16(24)22-9-12-6-5-7-13(20)15(12)21/h5-7,14,26H,8-11H2,1-4H3,(H,22,24)/t14-,19+/m0/s1
• InChIKey: RYRMCBLQMGDDNM-IFXJQAMLSA-N
• XLogP: 1.81
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.94
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 86673839) is tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@](O)(COS(C)(=O)=O)C[C@H]1C(=O)NCc1cccc(Cl)c1F.

What is the InChIKey of tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is RYRMCBLQMGDDNM-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H26ClFN2O7S/c1-18(2,3)30-17(25)23-10-19(26,11-29-31(4,27)28)8-14(23)16(24)22-9-12-6-5-7-13(20)15(12)21/h5-7,14,26H,8-11H2,1-4H3,(H,22,24)/t14-,19+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 480.94 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86673839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).