2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

C26H36N4O7 — CID 18407541

About 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407541) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-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)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407541
• Molecular Formula: C26H36N4O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: CC1CN(/N=C/c2ccc(C3=NOC(CC4(OCC(=O)O)CCN(CC(=O)O)CC4)C3)cc2)CC(C)O1
• InChI: InChI=1S/C26H36N4O7/c1-18-14-30(15-19(2)36-18)27-13-20-3-5-21(6-4-20)23-11-22(37-28-23)12-26(35-17-25(33)34)7-9-29(10-8-26)16-24(31)32/h3-6,13,18-19,22H,7-12,14-17H2,1-2H3,(H,31,32)(H,33,34)/b27-13+
• InChIKey: UHURRBJNRZMFIE-UVHMKAGCSA-N
• XLogP: 2.03
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.03
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)-(2,6-dimethylmorpholin-4-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)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407541) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-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)-(2,6-dimethylmorpholin-4-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)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CC1CN(/N=C/c2ccc(C3=NOC(CC4(OCC(=O)O)CCN(CC(=O)O)CC4)C3)cc2)CC(C)O1.

What is the InChIKey of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is UHURRBJNRZMFIE-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-18-14-30(15-19(2)36-18)27-13-20-3-5-21(6-4-20)23-11-22(37-28-23)12-26(35-17-25(33)34)7-9-29(10-8-26)16-24(31)32/h3-6,13,18-19,22H,7-12,14-17H2,1-2H3,(H,31,32)(H,33,34)/b27-13+.

What are the key properties of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 516.60 g/mol, XLogP of 2.03, 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)-(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).