[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C17H21ClN2O6 — CID 8958877

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8958877) has the molecular formula C17H21ClN2O6 and a molecular weight of 384.82 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
• PubChem CID: 8958877
• Molecular Formula: C17H21ClN2O6
• Molecular Weight: 384.82 g/mol
• Exact Mass: 384.11
• IUPAC Name: [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
• SMILES: CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C17H21ClN2O6/c1-9(2)19-17(23)20-15(21)10(3)26-16(22)11-7-12(18)14-13(8-11)24-5-4-6-25-14/h7-10H,4-6H2,1-3H3,(H2,19,20,21,23)/t10-/m0/s1
• InChIKey: ZXCQPLUFDGBNRS-JTQLQIEISA-N
• XLogP: 2.28
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.82
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8958877) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

The InChIKey is ZXCQPLUFDGBNRS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21ClN2O6/c1-9(2)19-17(23)20-15(21)10(3)26-16(22)11-7-12(18)14-13(8-11)24-5-4-6-25-14/h7-10H,4-6H2,1-3H3,(H2,19,20,21,23)/t10-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8958877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).