methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

C15H24N2O5 — CID 23598681

About methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (PubChem CID 23598681) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
• PubChem CID: 23598681
• Molecular Formula: C15H24N2O5
• Molecular Weight: 312.37 g/mol
• Exact Mass: 312.17
• IUPAC Name: methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
• SMILES: COC(=O)CN1CC(C)=CCC(NC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C15H24N2O5/c1-10-6-7-11(16-14(20)22-15(2,3)4)13(19)17(8-10)9-12(18)21-5/h6,11H,7-9H2,1-5H3,(H,16,20)
• InChIKey: NZSPAUSAFPEZMI-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.37
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?

The IUPAC name of methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (CID 23598681) is methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?

The canonical SMILES for methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is COC(=O)CN1CC(C)=CCC(NC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?

The InChIKey is NZSPAUSAFPEZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-10-6-7-11(16-14(20)22-15(2,3)4)13(19)17(8-10)9-12(18)21-5/h6,11H,7-9H2,1-5H3,(H,16,20).

What are the key properties of methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?

methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate has a molecular weight of 312.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is sourced from PubChem (CID 23598681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).