tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C40H47NO9S — CID 10580706

About tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10580706) has the molecular formula C40H47NO9S and a molecular weight of 717.88 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 10580706
• Molecular Formula: C40H47NO9S
• Molecular Weight: 717.88 g/mol
• Exact Mass: 717.30
• IUPAC Name: tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C40H47NO9S/c1-29-20-22-33(23-21-29)51(44,45)49-28-35(42)36-38(48-26-32-18-12-7-13-19-32)37(47-25-31-16-10-6-11-17-31)34(41(36)39(43)50-40(2,3)4)27-46-24-30-14-8-5-9-15-30/h5-23,34-38,42H,24-28H2,1-4H3/t34-,35-,36-,37-,38-/m1/s1
• InChIKey: LIKBGZONHWLNOA-OHTWKVNYSA-N
• XLogP: 6.44
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.88
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 10580706) is tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is LIKBGZONHWLNOA-OHTWKVNYSA-N. The full InChI is InChI=1S/C40H47NO9S/c1-29-20-22-33(23-21-29)51(44,45)49-28-35(42)36-38(48-26-32-18-12-7-13-19-32)37(47-25-31-16-10-6-11-17-31)34(41(36)39(43)50-40(2,3)4)27-46-24-30-14-8-5-9-15-30/h5-23,34-38,42H,24-28H2,1-4H3/t34-,35-,36-,37-,38-/m1/s1.

What are the key properties of tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 717.88 g/mol, XLogP of 6.44, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R,4R,5R)-2-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10580706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).