propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate

C37H39FN4O8 — CID 25123732

About propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate

propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate (PubChem CID 25123732) has the molecular formula C37H39FN4O8 and a molecular weight of 686.74 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
• PubChem CID: 25123732
• Molecular Formula: C37H39FN4O8
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.28
• IUPAC Name: propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate
• SMILES: CC(C)OC(=O)OCOC(=O)C1(C(=O)N2CCC(O)C2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C37H39FN4O8/c1-24(2)49-36(46)48-23-47-35(45)37(34(44)42-17-14-29(43)22-42)15-18-41(19-16-37)21-25-8-10-27(11-9-25)32-39-33(50-40-32)28-12-13-30(31(38)20-28)26-6-4-3-5-7-26/h3-13,20,24,29,43H,14-19,21-23H2,1-2H3
• InChIKey: ROPFPZXHEHEFNF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 144.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?

The IUPAC name of propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate (CID 25123732) is propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate.

What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?

The canonical SMILES for propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate is CC(C)OC(=O)OCOC(=O)C1(C(=O)N2CCC(O)C2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?

The InChIKey is ROPFPZXHEHEFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O8/c1-24(2)49-36(46)48-23-47-35(45)37(34(44)42-17-14-29(43)22-42)15-18-41(19-16-37)21-25-8-10-27(11-9-25)32-39-33(50-40-32)28-12-13-30(31(38)20-28)26-6-4-3-5-7-26/h3-13,20,24,29,43H,14-19,21-23H2,1-2H3.

What are the key properties of propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate?

propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 686.74 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyloxymethyl 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-hydroxypyrrolidine-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 25123732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).