2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

C30H36FN5O6 — CID 18407635

About 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407635) has the molecular formula C30H36FN5O6 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407635
• Molecular Formula: C30H36FN5O6
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)COC1(CC2CC(c3ccc(/C=N/N4CCNCC4c4ccccc4F)cc3)=NO2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C30H36FN5O6/c31-25-4-2-1-3-24(25)27-18-32-11-14-36(27)33-17-21-5-7-22(8-6-21)26-15-23(42-34-26)16-30(41-20-29(39)40)9-12-35(13-10-30)19-28(37)38/h1-8,17,23,27,32H,9-16,18-20H2,(H,37,38)(H,39,40)/b33-17+
• InChIKey: HZGQZYMGXMBLPI-ATZGPIRCSA-N
• XLogP: 2.71
• TPSA: 136.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407635) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)COC1(CC2CC(c3ccc(/C=N/N4CCNCC4c4ccccc4F)cc3)=NO2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is HZGQZYMGXMBLPI-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H36FN5O6/c31-25-4-2-1-3-24(25)27-18-32-11-14-36(27)33-17-21-5-7-22(8-6-21)26-15-23(42-34-26)16-30(41-20-29(39)40)9-12-35(13-10-30)19-28(37)38/h1-8,17,23,27,32H,9-16,18-20H2,(H,37,38)(H,39,40)/b33-17+.

What are the key properties of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 581.65 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[2-(2-fluorophenyl)piperazin-1-yl]iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).