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

C21H38N2O6Si — CID 23598683

IUPACmethyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC(CO[Si](C)(C)C(C)(C)C)=CCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H38N2O6Si/c1-20(2,3)29-19(26)22-16-11-10-15(14-28-30(8,9)21(4,5)6)12-23(18(16)25)13-17(24)27-7/h10,16H,11-14H2,1-9H3,(H,22,26)
InChIKeyHXEPFUMLJXOEDY-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.23
Rot. Bonds6

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

methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (PubChem CID 23598683) has the molecular formula C21H38N2O6Si and a molecular weight of 442.63 g/mol. Its IUPAC name is methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
PubChem CID23598683
Molecular FormulaC21H38N2O6Si
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Namemethyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC(CO[Si](C)(C)C(C)(C)C)=CCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H38N2O6Si/c1-20(2,3)29-19(26)22-16-11-10-15(14-28-30(8,9)21(4,5)6)12-23(18(16)25)13-17(24)27-7/h10,16H,11-14H2,1-9H3,(H,22,26)
InChIKeyHXEPFUMLJXOEDY-UHFFFAOYSA-N
XLogP3.23
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (CID 23598683) is methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is COC(=O)CN1CC(CO[Si](C)(C)C(C)(C)C)=CCC(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The InChIKey is HXEPFUMLJXOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6Si/c1-20(2,3)29-19(26)22-16-11-10-15(14-28-30(8,9)21(4,5)6)12-23(18(16)25)13-17(24)27-7/h10,16H,11-14H2,1-9H3,(H,22,26).
What are the key properties of methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate has a molecular weight of 442.63 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is sourced from PubChem (CID 23598683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).