tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate

C27H28FN3O7 — CID 57007658

About tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate

tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate (PubChem CID 57007658) has the molecular formula C27H28FN3O7 and a molecular weight of 525.53 g/mol. Its IUPAC name is tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
• PubChem CID: 57007658
• Molecular Formula: C27H28FN3O7
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• IUPAC Name: tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2F)c1N
• InChI: InChI=1S/C27H28FN3O7/c1-27(2,3)38-26(34)20-22(29)31(15-30-20)23-19(28)21(37-25(33)17-12-8-5-9-13-17)18(36-23)14-35-24(32)16-10-6-4-7-11-16/h4-13,15,18-19,21,23H,14,29H2,1-3H3/t18-,19-,21-,23-/m1/s1
• InChIKey: YMKQEYVXJNIFNV-LUBSMZHTSA-N
• XLogP: 3.74
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	3.74
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 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate?

The IUPAC name of tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate (CID 57007658) is tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate.

What is the SMILES notation for tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate?

The canonical SMILES for tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate is CC(C)(C)OC(=O)c1ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2F)c1N.

What is the InChIKey of tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate?

The InChIKey is YMKQEYVXJNIFNV-LUBSMZHTSA-N. The full InChI is InChI=1S/C27H28FN3O7/c1-27(2,3)38-26(34)20-22(29)31(15-30-20)23-19(28)21(37-25(33)17-12-8-5-9-13-17)18(36-23)14-35-24(32)16-10-6-4-7-11-16/h4-13,15,18-19,21,23H,14,29H2,1-3H3/t18-,19-,21-,23-/m1/s1.

What are the key properties of tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate?

tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 57007658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).