tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione

C25H32N2O6 — CID 168915418

IUPACtert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione
SMILESCC.CONC(=O)CCc1cccc(C(=O)OC(C)(C)C)c1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C15H21NO4.C8H5NO2.C2H6/c1-15(2,3)20-14(18)12-7-5-6-11(10-12)8-9-13(17)16-19-4;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h5-7,10H,8-9H2,1-4H3,(H,16,17);1-4H,(H,9,10,11);1-2H3
InChIKeySBSCSNYQVXWOND-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione

tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione (PubChem CID 168915418) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione
PubChem CID168915418
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione
SMILESCC.CONC(=O)CCc1cccc(C(=O)OC(C)(C)C)c1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C15H21NO4.C8H5NO2.C2H6/c1-15(2,3)20-14(18)12-7-5-6-11(10-12)8-9-13(17)16-19-4;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h5-7,10H,8-9H2,1-4H3,(H,16,17);1-4H,(H,9,10,11);1-2H3
InChIKeySBSCSNYQVXWOND-UHFFFAOYSA-N
XLogP3.85
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
CID 168915325
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane
CID 144925537
3-(3-methylphenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82726212
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
methyl 3-(2-aminoethyl)benzoate
CID 10511548
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione?
The IUPAC name of tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione (CID 168915418) is tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione.
What is the SMILES notation for tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione?
The canonical SMILES for tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione is CC.CONC(=O)CCc1cccc(C(=O)OC(C)(C)C)c1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione?
The InChIKey is SBSCSNYQVXWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C8H5NO2.C2H6/c1-15(2,3)20-14(18)12-7-5-6-11(10-12)8-9-13(17)16-19-4;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2/h5-7,10H,8-9H2,1-4H3,(H,16,17);1-4H,(H,9,10,11);1-2H3.
What are the key properties of tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione?
tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione has a molecular weight of 456.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione is sourced from PubChem (CID 168915418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).