(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one

C21H25NO2 — CID 51349805

About (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 51349805) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
• PubChem CID: 51349805
• Molecular Formula: C21H25NO2
• Molecular Weight: 323.44 g/mol
• Exact Mass: 323.19
• IUPAC Name: (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
• SMILES: Cc1ccc(/C=C/C(=O)C2=NOC3(C2)[C@H]2CC[C@H](C2)C3(C)C)cc1
• InChI: InChI=1S/C21H25NO2/c1-14-4-6-15(7-5-14)8-11-19(23)18-13-21(24-22-18)17-10-9-16(12-17)20(21,2)3/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b11-8+/t16-,17+,21?/m1/s1
• InChIKey: DDMCHIKTEAMWCU-CYRBCFHRSA-N
• XLogP: 4.55
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 51349805) is (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)C2=NOC3(C2)[C@H]2CC[C@H](C2)C3(C)C)cc1.

What is the InChIKey of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?

The InChIKey is DDMCHIKTEAMWCU-CYRBCFHRSA-N. The full InChI is InChI=1S/C21H25NO2/c1-14-4-6-15(7-5-14)8-11-19(23)18-13-21(24-22-18)17-10-9-16(12-17)20(21,2)3/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b11-8+/t16-,17+,21?/m1/s1.

What are the key properties of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one?

(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 323.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 51349805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).