[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C17H22N2O7 — CID 9062541

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9062541) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• PubChem CID: 9062541
• Molecular Formula: C17H22N2O7
• Molecular Weight: 366.37 g/mol
• Exact Mass: 366.14
• IUPAC Name: [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• SMILES: COc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc2c1OCCO2
• InChI: InChI=1S/C17H22N2O7/c1-9(2)18-17(22)19-15(20)10(3)26-16(21)11-7-12(23-4)14-13(8-11)24-5-6-25-14/h7-10H,5-6H2,1-4H3,(H2,18,19,20,22)/t10-/m0/s1
• InChIKey: OHNWDFCOQQSOFT-JTQLQIEISA-N
• XLogP: 1.25
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9062541) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc2c1OCCO2.

What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The InChIKey is OHNWDFCOQQSOFT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N2O7/c1-9(2)18-17(22)19-15(20)10(3)26-16(21)11-7-12(23-4)14-13(8-11)24-5-6-25-14/h7-10H,5-6H2,1-4H3,(H2,18,19,20,22)/t10-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9062541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).