[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C16H20N2O7 — CID 16958743

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O7/c1-10-7-17(8-11(2)25-10)15(19)9-24-16(20)12-4-5-14(23-3)13(6-12)18(21)22/h4-6,10-11H,7-9H2,1-3H3
InChIKeyYQZILAZWVQCLQA-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.40
Rot. Bonds5

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 16958743) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID16958743
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O7/c1-10-7-17(8-11(2)25-10)15(19)9-24-16(20)12-4-5-14(23-3)13(6-12)18(21)22/h4-6,10-11H,7-9H2,1-3H3
InChIKeyYQZILAZWVQCLQA-UHFFFAOYSA-N
XLogP1.40
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503173
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7211081
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
CID 7954100
3-O-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617878
4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 16523608
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518383
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 16958743) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is YQZILAZWVQCLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-10-7-17(8-11(2)25-10)15(19)9-24-16(20)12-4-5-14(23-3)13(6-12)18(21)22/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 352.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 16958743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).