methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate

C17H28N2O5 — CID 19918636

About methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate

methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate (PubChem CID 19918636) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
• PubChem CID: 19918636
• Molecular Formula: C17H28N2O5
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.20
• IUPAC Name: methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
• SMILES: COC(=O)C(C)N1CCC(C(C)NC(=O)OC(C)(C)C)=CCC1=O
• InChI: InChI=1S/C17H28N2O5/c1-11(18-16(22)24-17(3,4)5)13-7-8-14(20)19(10-9-13)12(2)15(21)23-6/h7,11-12H,8-10H2,1-6H3,(H,18,22)
• InChIKey: UEELGOCXCZAUPQ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	2.01
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-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?

The IUPAC name of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate (CID 19918636) is methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate.

What is the SMILES notation for methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?

The canonical SMILES for methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate is COC(=O)C(C)N1CCC(C(C)NC(=O)OC(C)(C)C)=CCC1=O.

What is the InChIKey of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?

The InChIKey is UEELGOCXCZAUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-11(18-16(22)24-17(3,4)5)13-7-8-14(20)19(10-9-13)12(2)15(21)23-6/h7,11-12H,8-10H2,1-6H3,(H,18,22).

What are the key properties of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?

methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate has a molecular weight of 340.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate is sourced from PubChem (CID 19918636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).