1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C20H19ClN2O3 — CID 90769298

About 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 90769298) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 90769298
• Molecular Formula: C20H19ClN2O3
• Molecular Weight: 370.84 g/mol
• Exact Mass: 370.11
• IUPAC Name: 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1noc(-c2ccc(CCl)cc2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C20H19ClN2O3/c1-13-18(19(26-23-13)17-10-8-15(12-21)9-11-17)22-20(24)25-14(2)16-6-4-3-5-7-16/h3-11,14H,12H2,1-2H3,(H,22,24)
• InChIKey: WYVCTAXVCKKARW-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.84
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 90769298) is 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(CCl)cc2)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is WYVCTAXVCKKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-13-18(19(26-23-13)17-10-8-15(12-21)9-11-17)22-20(24)25-14(2)16-6-4-3-5-7-16/h3-11,14H,12H2,1-2H3,(H,22,24).

What are the key properties of 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 370.84 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 90769298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).