tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate

C37H33ClN4O8 — CID 11686244

About tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (PubChem CID 11686244) has the molecular formula C37H33ClN4O8 and a molecular weight of 697.14 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
• PubChem CID: 11686244
• Molecular Formula: C37H33ClN4O8
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.20
• IUPAC Name: tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1c1c[nH]c2c(Cl)ncnc12
• InChI: InChI=1S/C37H33ClN4O8/c1-37(2,3)50-36(46)42-26(20-47-33(43)22-13-7-4-8-14-22)30(48-34(44)23-15-9-5-10-16-23)31(49-35(45)24-17-11-6-12-18-24)29(42)25-19-39-28-27(25)40-21-41-32(28)38/h4-19,21,26,29-31,39H,20H2,1-3H3/t26-,29+,30-,31+/m1/s1
• InChIKey: ZSPTVWLSTRRYSY-ZSEZPNIJSA-N
• XLogP: 6.58
• TPSA: 150.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.14
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (CID 11686244) is tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1c1c[nH]c2c(Cl)ncnc12.

What is the InChIKey of tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The InChIKey is ZSPTVWLSTRRYSY-ZSEZPNIJSA-N. The full InChI is InChI=1S/C37H33ClN4O8/c1-37(2,3)50-36(46)42-26(20-47-33(43)22-13-7-4-8-14-22)30(48-34(44)23-15-9-5-10-16-23)31(49-35(45)24-17-11-6-12-18-24)29(42)25-19-39-28-27(25)40-21-41-32(28)38/h4-19,21,26,29-31,39H,20H2,1-3H3/t26-,29+,30-,31+/m1/s1.

What are the key properties of tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate has a molecular weight of 697.14 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11686244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).