[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H23NO5 — CID 9406918

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406918) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 9406918
• Molecular Formula: C21H23NO5
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.16
• IUPAC Name: [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: CC[C@@H](NC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C)cc1
• InChI: InChI=1S/C21H23NO5/c1-3-16(15-10-8-14(2)9-11-15)22-20(23)13-26-21(24)19-12-25-17-6-4-5-7-18(17)27-19/h4-11,16,19H,3,12-13H2,1-2H3,(H,22,23)/t16-,19+/m1/s1
• InChIKey: NSVLZKOYACPOKN-APWZRJJASA-N
• XLogP: 2.95
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406918) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC[C@@H](NC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C)cc1.

What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is NSVLZKOYACPOKN-APWZRJJASA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-16(15-10-8-14(2)9-11-15)22-20(23)13-26-21(24)19-12-25-17-6-4-5-7-18(17)27-19/h4-11,16,19H,3,12-13H2,1-2H3,(H,22,23)/t16-,19+/m1/s1.

What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).