[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate

C33H30FN3O8 — CID 90450282

About [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate

[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate (PubChem CID 90450282) has the molecular formula C33H30FN3O8 and a molecular weight of 615.61 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate.

Molecular Properties

• Compound Name: [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate
• PubChem CID: 90450282
• Molecular Formula: C33H30FN3O8
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.20
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate
• SMILES: O=C(O)OC1(OC(=O)OCC(=O)C2CC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C33H30FN3O8/c34-27-18-25(12-13-26(27)22-4-2-1-3-5-22)30-35-29(36-45-30)24-8-6-21(7-9-24)19-37-16-14-33(15-17-37,43-31(39)40)44-32(41)42-20-28(38)23-10-11-23/h1-9,12-13,18,23H,10-11,14-17,19-20H2,(H,39,40)
• InChIKey: JXQPPENGKZWWTM-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 141.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate?

The IUPAC name of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate (CID 90450282) is [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate.

What is the SMILES notation for [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate?

The canonical SMILES for [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate is O=C(O)OC1(OC(=O)OCC(=O)C2CC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate?

The InChIKey is JXQPPENGKZWWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O8/c34-27-18-25(12-13-26(27)22-4-2-1-3-5-22)30-35-29(36-45-30)24-8-6-21(7-9-24)19-37-16-14-33(15-17-37,43-31(39)40)44-32(41)42-20-28(38)23-10-11-23/h1-9,12-13,18,23H,10-11,14-17,19-20H2,(H,39,40).

What are the key properties of [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate?

[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate has a molecular weight of 615.61 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate is sourced from PubChem (CID 90450282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).