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

C24H32N4O7 — CID 18407588

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

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407588) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]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)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407588
• Molecular Formula: C24H32N4O7
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.23
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)COC1(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C24H32N4O7/c29-22(30)16-27-7-5-24(6-8-27,34-17-23(31)32)14-20-13-21(26-35-20)19-3-1-18(2-4-19)15-25-28-9-11-33-12-10-28/h1-4,15,20H,5-14,16-17H2,(H,29,30)(H,31,32)/b25-15+
• InChIKey: GDWYHAJYTHWRNN-MFKUBSTISA-N
• XLogP: 1.26
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
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)-morpholin-4-yliminomethyl]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)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407588) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]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)-morpholin-4-yliminomethyl]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)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)COC1(CC2CC(c3ccc(/C=N/N4CCOCC4)cc3)=NO2)CCN(CC(=O)O)CC1.

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

The InChIKey is GDWYHAJYTHWRNN-MFKUBSTISA-N. The full InChI is InChI=1S/C24H32N4O7/c29-22(30)16-27-7-5-24(6-8-27,34-17-23(31)32)14-20-13-21(26-35-20)19-3-1-18(2-4-19)15-25-28-9-11-33-12-10-28/h1-4,15,20H,5-14,16-17H2,(H,29,30)(H,31,32)/b25-15+.

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

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 488.54 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-morpholin-4-yliminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).