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

C17H28N2O5 — CID 70084416

IUPACmethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCC(CCNC(=O)OC(C)(C)C)=CCC1=O
InChIInChI=1S/C17H28N2O5/c1-12(15(21)23-5)19-11-9-13(6-7-14(19)20)8-10-18-16(22)24-17(2,3)4/h6,12H,7-11H2,1-5H3,(H,18,22)
InChIKeySDJPVEZYLDXSJL-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.01
Rot. Bonds5

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

methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate (PubChem CID 70084416) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
PubChem CID70084416
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
SMILESCOC(=O)C(C)N1CCC(CCNC(=O)OC(C)(C)C)=CCC1=O
InChIInChI=1S/C17H28N2O5/c1-12(15(21)23-5)19-11-9-13(6-7-14(19)20)8-10-18-16(22)24-17(2,3)4/h6,12H,7-11H2,1-5H3,(H,18,22)
InChIKeySDJPVEZYLDXSJL-UHFFFAOYSA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?
The IUPAC name of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate (CID 70084416) is methyl 2-[4-[2-[(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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate is COC(=O)C(C)N1CCC(CCNC(=O)OC(C)(C)C)=CCC1=O.
What is the InChIKey of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?
The InChIKey is SDJPVEZYLDXSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-12(15(21)23-5)19-11-9-13(6-7-14(19)20)8-10-18-16(22)24-17(2,3)4/h6,12H,7-11H2,1-5H3,(H,18,22).
What are the key properties of methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate?
methyl 2-[4-[2-[(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, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate is sourced from PubChem (CID 70084416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).