methyl 8-oxo-8-(phenylmethoxyamino)octanoate

C16H23NO4 — CID 11818672

IUPACmethyl 8-oxo-8-(phenylmethoxyamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-20-16(19)12-8-3-2-7-11-15(18)17-21-13-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,17,18)
InChIKeyPDACPSPIKHBIPB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.75
Rot. Bonds10

About methyl 8-oxo-8-(phenylmethoxyamino)octanoate

methyl 8-oxo-8-(phenylmethoxyamino)octanoate (PubChem CID 11818672) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 8-oxo-8-(phenylmethoxyamino)octanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-(phenylmethoxyamino)octanoate
PubChem CID11818672
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 8-oxo-8-(phenylmethoxyamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-20-16(19)12-8-3-2-7-11-15(18)17-21-13-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,17,18)
InChIKeyPDACPSPIKHBIPB-UHFFFAOYSA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
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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Related Compounds

Heptanediamide, N,N'-di-benzoyloxy-
CID 569848
N-(benzyloxy)cyclohexanecarboxamide
CID 3686111
Metallo-|A-lactamase-IN-12
CID 169494390
Benzyl (cyclohexanecarbonylamino) carbonate
CID 177376012
Benzyl (3-cyclohexylpropanoylamino) carbonate
CID 177376013
Benzyl (3-phenylpropanoylamino) carbonate
CID 177376015
Benzyl (3,3-diphenylpropanoylamino) carbonate
CID 177376016
Ethyl (4-phenylbutanoylamino) carbonate
CID 177376019
Pentyl (3-phenylpropanoylamino) carbonate
CID 177376022
Pentyl (4-phenylbutanoylamino) carbonate
CID 177376023
2-Methylpropyl (3-phenylpropanoylamino) carbonate
CID 177376026
2-Methylpropyl (4-phenylbutanoylamino) carbonate
CID 177376027

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8-(phenylmethoxyamino)octanoate?
The IUPAC name of methyl 8-oxo-8-(phenylmethoxyamino)octanoate (CID 11818672) is methyl 8-oxo-8-(phenylmethoxyamino)octanoate.
What is the SMILES notation for methyl 8-oxo-8-(phenylmethoxyamino)octanoate?
The canonical SMILES for methyl 8-oxo-8-(phenylmethoxyamino)octanoate is COC(=O)CCCCCCC(=O)NOCc1ccccc1.
What is the InChIKey of methyl 8-oxo-8-(phenylmethoxyamino)octanoate?
The InChIKey is PDACPSPIKHBIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-16(19)12-8-3-2-7-11-15(18)17-21-13-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,17,18).
What are the key properties of methyl 8-oxo-8-(phenylmethoxyamino)octanoate?
methyl 8-oxo-8-(phenylmethoxyamino)octanoate has a molecular weight of 293.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-(phenylmethoxyamino)octanoate is sourced from PubChem (CID 11818672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).