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

C16H20N2O6 — CID 3630435

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-10-6-13(4-5-14(10)18(21)22)16(20)23-9-15(19)17-7-11(2)24-12(3)8-17/h4-6,11-12H,7-9H2,1-3H3
InChIKeyVQHPRFXNTJASTR-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.70
Rot. Bonds4

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

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 3630435) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID3630435
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6/c1-10-6-13(4-5-14(10)18(21)22)16(20)23-9-15(19)17-7-11(2)24-12(3)8-17/h4-6,11-12H,7-9H2,1-3H3
InChIKeyVQHPRFXNTJASTR-UHFFFAOYSA-N
XLogP1.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-Azabicyclo[2.2.2]oct-3-yl 4-nitrobenzoate
CID 2802709
2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
4-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2366966
(2-Morpholin-4-yl-2-oxoethyl) 4-(dimethylamino)benzoate
CID 2431273
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3434588
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 4429110
[2-[Benzhydryl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 9405832

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 3630435) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is VQHPRFXNTJASTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10-6-13(4-5-14(10)18(21)22)16(20)23-9-15(19)17-7-11(2)24-12(3)8-17/h4-6,11-12H,7-9H2,1-3H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 336.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 3630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).