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

C27H32N4O6 — CID 18407549

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

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407549) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]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)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407549
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: CN(/N=C/c1ccc(C2=NOC(CC3(OCC(=O)O)CCN(CC(=O)O)CC3)C2)cc1)c1ccccc1
• InChI: InChI=1S/C27H32N4O6/c1-30(22-5-3-2-4-6-22)28-17-20-7-9-21(10-8-20)24-15-23(37-29-24)16-27(36-19-26(34)35)11-13-31(14-12-27)18-25(32)33/h2-10,17,23H,11-16,18-19H2,1H3,(H,32,33)(H,34,35)/b28-17+
• InChIKey: WJCICOGCVXAFLY-OGLMXYFKSA-N
• XLogP: 3.06
• TPSA: 124.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]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)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407549) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]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)-[methyl(phenyl)hydrazinylidene]methyl]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)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CN(/N=C/c1ccc(C2=NOC(CC3(OCC(=O)O)CCN(CC(=O)O)CC3)C2)cc1)c1ccccc1.

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

The InChIKey is WJCICOGCVXAFLY-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-30(22-5-3-2-4-6-22)28-17-20-7-9-21(10-8-20)24-15-23(37-29-24)16-27(36-19-26(34)35)11-13-31(14-12-27)18-25(32)33/h2-10,17,23H,11-16,18-19H2,1H3,(H,32,33)(H,34,35)/b28-17+.

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

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 508.58 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).