tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate

C13H25NO4 — CID 123797143

IUPACtert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate
SMILESCON(C)C(=O)CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)10-8-6-7-9-11(15)14(4)17-5/h6-10H2,1-5H3
InChIKeyWDYJHXREUJVKNE-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.30
Rot. Bonds7

About tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate

tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate (PubChem CID 123797143) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate
PubChem CID123797143
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate
SMILESCON(C)C(=O)CCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)10-8-6-7-9-11(15)14(4)17-5/h6-10H2,1-5H3
InChIKeyWDYJHXREUJVKNE-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate?
The IUPAC name of tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate (CID 123797143) is tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate.
What is the SMILES notation for tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate?
The canonical SMILES for tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate is CON(C)C(=O)CCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate?
The InChIKey is WDYJHXREUJVKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(16)10-8-6-7-9-11(15)14(4)17-5/h6-10H2,1-5H3.
What are the key properties of tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate?
tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate has a molecular weight of 259.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[methoxy(methyl)amino]-7-oxoheptanoate is sourced from PubChem (CID 123797143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).