ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride

C29H33ClN4O6 — CID 157201126

About ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride

ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride (PubChem CID 157201126) has the molecular formula C29H33ClN4O6 and a molecular weight of 569.06 g/mol. Its IUPAC name is ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
• PubChem CID: 157201126
• Molecular Formula: C29H33ClN4O6
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.21
• IUPAC Name: ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
• SMILES: CCOC(=O)C(Cc1cnoc1)N=C(c1ccccc1)c1ccccc1.CCOC(=O)C(N)Cc1cnoc1.Cl
• InChI: InChI=1S/C21H20N2O3.C8H12N2O3.ClH/c1-2-25-21(24)19(13-16-14-22-26-15-16)23-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2-12-8(11)7(9)3-6-4-10-13-5-6;/h3-12,14-15,19H,2,13H2,1H3;4-5,7H,2-3,9H2,1H3;1H
• InChIKey: CLFONSOTIKWLBR-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 143.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride?

The IUPAC name of ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride (CID 157201126) is ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride.

What is the SMILES notation for ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride?

The canonical SMILES for ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride is CCOC(=O)C(Cc1cnoc1)N=C(c1ccccc1)c1ccccc1.CCOC(=O)C(N)Cc1cnoc1.Cl.

What is the InChIKey of ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride?

The InChIKey is CLFONSOTIKWLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C8H12N2O3.ClH/c1-2-25-21(24)19(13-16-14-22-26-15-16)23-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-2-12-8(11)7(9)3-6-4-10-13-5-6;/h3-12,14-15,19H,2,13H2,1H3;4-5,7H,2-3,9H2,1H3;1H.

What are the key properties of ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride?

ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride has a molecular weight of 569.06 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 157201126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).