[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C17H22N2O7 — CID 4791635

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O7/c1-17(2,3)26-15(20)11-25-16(21)12-4-5-13(14(10-12)19(22)23)18-6-8-24-9-7-18/h4-5,10H,6-9,11H2,1-3H3
InChIKeySATSZZPKUVPCMN-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.93
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4791635) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4791635
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O7/c1-17(2,3)26-15(20)11-25-16(21)12-4-5-13(14(10-12)19(22)23)18-6-8-24-9-7-18/h4-5,10H,6-9,11H2,1-3H3
InChIKeySATSZZPKUVPCMN-UHFFFAOYSA-N
XLogP1.93
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 4791635) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is CC(C)(C)OC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is SATSZZPKUVPCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-17(2,3)26-15(20)11-25-16(21)12-4-5-13(14(10-12)19(22)23)18-6-8-24-9-7-18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 366.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4791635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).